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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:05:47 UTC

Update Date

2021-09-26 23:05:53 UTC

HMDB ID

HMDB0252946

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

Description

(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on (2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-(butanoylamino)-5-[[(1r)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112113062D          

 25 24  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    3.0493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0252946
     RDKit          3D
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethy...
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.5396    0.7512    2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.0084    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -0.2813    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.0313   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239    1.1300   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -1.0833   -0.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -0.8557   -1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -1.1721   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -0.3755   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -0.7645   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -1.6508   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -0.1764    0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.5841    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -1.0220    2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768   -1.5581    2.5681 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    0.6081    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    1.7264    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    0.5992    0.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781    1.8680    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833    2.3898   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037    1.7871   -1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3111    3.6104   -1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.6834   -3.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -2.4351   -3.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -1.5720   -4.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    1.1772    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    1.2463    3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -0.3394    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457    1.3515    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    1.7701    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -0.9491    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.7692    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -2.0520   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    0.2381   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -0.9556   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -2.2749   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -0.4981    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.7020   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    0.5570    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -1.3617    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -1.9063    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -0.1732    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694   -2.9159    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -0.2857    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2743    1.7433    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    2.5473    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398    4.3899   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -1.4748   -5.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  7 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 25 48  1  0
M  END


  Mrv1652309112113062D          

 25 24  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    3.0493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252946

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O7S/c1-2-3-10(18)16-8(14(23)24)4-5-11(19)17-9(7-25)13(22)15-6-12(20)21/h8-9,25H,2-7H2,1H3,(H,15,22)(H,16,18)(H,17,19)(H,20,21)(H,23,24)

> <INCHI_KEY>
DGUXHHQFPBXNAB-UHFFFAOYSA-N

> <FORMULA>
C14H23N3O7S

> <MOLECULAR_WEIGHT>
377.41

> <EXACT_MASS>
377.125671267

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32653690380352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butanamido-4-({1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-1.5611611723333332

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.052223903477496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4492026922253607

> <JCHEM_POLAR_SURFACE_AREA>
161.9

> <JCHEM_REFRACTIVITY>
87.78659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butanamido-4-{[1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252946
     RDKit          3D
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethy...
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.5396    0.7512    2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.0084    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -0.2813    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.0313   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239    1.1300   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -1.0833   -0.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -0.8557   -1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -1.1721   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -0.3755   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -0.7645   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -1.6508   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -0.1764    0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.5841    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -1.0220    2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768   -1.5581    2.5681 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    0.6081    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    1.7264    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    0.5992    0.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781    1.8680    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833    2.3898   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037    1.7871   -1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3111    3.6104   -1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.6834   -3.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -2.4351   -3.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -1.5720   -4.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    1.1772    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    1.2463    3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -0.3394    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457    1.3515    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    1.7701    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -0.9491    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.7692    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -2.0520   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    0.2381   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -0.9556   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -2.2749   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -0.4981    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.7020   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    0.5570    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -1.3617    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -1.9063    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -0.1732    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694   -2.9159    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -0.2857    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2743    1.7433    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    2.5473    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398    4.3899   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -1.4748   -5.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  7 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 25 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.194  10.312   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      16.527   8.002   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      21.862   6.462   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      23.196   8.772   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.529   6.462   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      25.863   5.692   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.863  10.312   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      27.197   8.002   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      31.198   8.772   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      29.864   6.462   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.861  10.312   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.195  11.082   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.527  11.082   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    7   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0252946
HETATM    1  C1  UNL     1       6.540   0.751   2.478  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.621   1.008   1.318  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.962  -0.281   0.876  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.055  -0.031  -0.271  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.924   1.130  -0.734  1.00  0.00           O  
HETATM    6  N1  UNL     1       3.321  -1.083  -0.867  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.446  -0.856  -1.971  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.002  -1.172  -1.681  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.419  -0.376  -0.572  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.994  -0.764  -0.376  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.487  -1.651  -1.110  1.00  0.00           O  
HETATM   12  N2  UNL     1      -1.827  -0.176   0.613  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.222  -0.584   0.781  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.409  -1.022   2.239  1.00  0.00           C  
HETATM   15  S1  UNL     1      -5.077  -1.558   2.568  1.00  0.00           S  
HETATM   16  C11 UNL     1      -4.076   0.608   0.579  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.484   1.726   0.404  1.00  0.00           O  
HETATM   18  N3  UNL     1      -5.488   0.599   0.565  1.00  0.00           N  
HETATM   19  C12 UNL     1      -6.178   1.868   0.353  1.00  0.00           C  
HETATM   20  C13 UNL     1      -5.783   2.390  -0.959  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.004   1.787  -1.711  1.00  0.00           O  
HETATM   22  O5  UNL     1      -6.311   3.610  -1.364  1.00  0.00           O  
HETATM   23  C14 UNL     1       2.841  -1.683  -3.141  1.00  0.00           C  
HETATM   24  O6  UNL     1       3.828  -2.435  -3.035  1.00  0.00           O  
HETATM   25  O7  UNL     1       2.081  -1.572  -4.297  1.00  0.00           O  
HETATM   26  H1  UNL     1       7.566   1.177   2.276  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.183   1.246   3.381  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.726  -0.339   2.641  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.246   1.352   0.456  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.882   1.770   1.621  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.781  -0.949   0.505  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.478  -0.769   1.725  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.424  -2.052  -0.488  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.472   0.238  -2.231  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.423  -0.956  -2.604  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.892  -2.275  -1.503  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.984  -0.498   0.387  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.420   0.702  -0.891  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.405   0.557   1.215  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.530  -1.362   0.088  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.733  -1.906   2.356  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.072  -0.173   2.865  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.269  -2.916   2.260  1.00  0.00           H  
HETATM   44  H19 UNL     1      -6.050  -0.286   0.691  1.00  0.00           H  
HETATM   45  H20 UNL     1      -7.274   1.743   0.463  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.876   2.547   1.199  1.00  0.00           H  
HETATM   47  H22 UNL     1      -6.440   4.390  -0.711  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.475  -1.475  -5.220  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5    5    6
CONECT    6    7   33
CONECT    7    8   23   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   11   12
CONECT   12   13   39
CONECT   13   14   16   40
CONECT   14   15   41   42
CONECT   15   43
CONECT   16   17   17   18
CONECT   18   19   44
CONECT   19   20   45   46
CONECT   20   21   21   22
CONECT   22   47
CONECT   23   24   24   25
CONECT   25   48
END

HMDB0252946
     RDKit          3D
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethy...
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.5396    0.7512    2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.0084    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -0.2813    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.0313   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239    1.1300   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -1.0833   -0.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -0.8557   -1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -1.1721   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -0.3755   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -0.7645   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -1.6508   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -0.1764    0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.5841    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -1.0220    2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768   -1.5581    2.5681 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    0.6081    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    1.7264    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    0.5992    0.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781    1.8680    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833    2.3898   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037    1.7871   -1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3111    3.6104   -1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.6834   -3.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -2.4351   -3.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -1.5720   -4.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    1.1772    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    1.2463    3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -0.3394    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457    1.3515    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    1.7701    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -0.9491    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.7692    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -2.0520   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    0.2381   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -0.9556   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -2.2749   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -0.4981    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.7020   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    0.5570    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -1.3617    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -1.9063    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -0.1732    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694   -2.9159    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -0.2857    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2743    1.7433    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    2.5473    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398    4.3899   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -1.4748   -5.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  7 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoate	Generator
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulphanylmethyl)ethyl]amino]-5-oxo-pentanoate	Generator
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulphanylmethyl)ethyl]amino]-5-oxo-pentanoic acid	Generator

Chemical Formula

C₁₄H₂₃N₃O₇S

Average Molecular Weight

377.41

Monoisotopic Molecular Weight

377.125671267

IUPAC Name

2-butanamido-4-({1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid

Traditional Name

2-butanamido-4-{[1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H23N3O7S/c1-2-3-10(18)16-8(14(23)24)4-5-11(19)17-9(7-25)13(22)15-6-12(20)21/h8-9,25H,2-7H2,1H3,(H,15,22)(H,16,18)(H,17,19)(H,20,21)(H,23,24)

InChI Key

DGUXHHQFPBXNAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Carboxamide group
Secondary carboxylic acid amide
Alkylthiol
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.28	ALOGPS
logP	-1.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	87.79 m³·mol⁻¹	ChemAxon
Polarizability	37.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.848	30932474
DeepCCS	[M-H]-	188.49	30932474
DeepCCS	[M-2H]-	221.426	30932474
DeepCCS	[M+Na]+	197.087	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.0766 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.21 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1972.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	77.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	312.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	410.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	350.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	736.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	294.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1294.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	388.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	234.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	174.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid	CCCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(O)=O)C(O)=O	4536.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid	CCCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(O)=O)C(O)=O	2507.2	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid	CCCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(O)=O)C(O)=O	3428.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #1	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3253.0	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #1	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3055.9	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #1	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4512.1	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #10	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3130.8	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #10	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3042.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #10	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4209.5	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #11	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3238.0	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #11	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3054.0	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #11	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4545.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #12	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3225.3	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #12	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3095.1	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #12	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4495.9	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #13	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3278.0	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #13	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3084.3	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #13	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4406.7	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3120.7	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3024.9	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4204.7	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #15	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3130.5	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #15	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2963.9	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #15	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4201.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #16	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3132.3	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #16	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3027.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #16	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4153.6	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #17	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3181.7	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #17	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3153.1	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #17	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4632.3	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #18	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3227.5	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #18	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3140.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #18	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4532.2	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #19	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3219.8	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #19	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3164.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #19	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4540.8	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #2	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3125.1	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #2	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2982.0	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #2	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4185.9	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #20	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3127.8	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #20	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3051.9	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #20	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4255.2	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #3	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3100.5	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #3	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3046.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #3	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4132.9	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #4	CCCC(=O)NC(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3133.9	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #4	CCCC(=O)NC(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2969.5	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #4	CCCC(=O)NC(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4150.5	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3230.6	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3109.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4603.5	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3217.7	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3142.9	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4575.9	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #7	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3247.7	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #7	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3107.1	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #7	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4536.9	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #8	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3103.0	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #8	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3063.5	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #8	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4234.8	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #9	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3113.3	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #9	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2989.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TMS,isomer #9	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4249.4	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #1	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3178.8	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #1	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3111.5	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #1	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4112.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #10	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3093.1	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #10	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3139.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #10	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4046.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #11	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3184.2	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #11	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3154.6	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #11	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4146.1	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #12	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3205.6	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #12	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3142.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #12	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4076.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #13	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3206.3	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #13	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3175.0	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #13	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4038.6	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3098.2	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3118.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4009.6	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #15	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3188.2	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #15	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3230.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #15	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4195.5	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #2	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3170.6	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #2	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3149.2	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #2	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4040.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #3	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3183.1	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #3	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3123.6	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #3	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4026.4	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #4	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3041.5	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #4	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3125.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #4	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3982.1	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3053.2	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3042.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4002.2	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3050.7	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3115.2	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3952.9	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #7	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3187.3	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #7	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3201.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #7	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4184.3	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #8	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3191.0	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #8	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3173.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #8	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4154.4	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #9	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3197.7	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #9	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3197.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TMS,isomer #9	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4145.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #1	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3122.5	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #1	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3206.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #1	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3726.4	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #2	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3122.5	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #2	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3184.1	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #2	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3714.3	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #3	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3129.2	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #3	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3215.3	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #3	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3662.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #4	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3030.5	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #4	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3203.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #4	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3839.4	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #5	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3156.2	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #5	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3264.1	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #5	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3829.2	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #6	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3161.6	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #6	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3240.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,5TMS,isomer #6	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3763.5	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,6TMS,isomer #1	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3117.9	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,6TMS,isomer #1	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3280.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,6TMS,isomer #1	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3478.1	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #1	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3987.7	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #1	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3585.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #1	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4383.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #10	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3849.9	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #10	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3540.1	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #10	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4334.9	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #11	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3957.8	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #11	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3572.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #11	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4429.8	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #12	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3958.1	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #12	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3607.1	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #12	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4397.3	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #13	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3987.7	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #13	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3594.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #13	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4352.1	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3860.5	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3520.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4320.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #15	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3852.6	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #15	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3452.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #15	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4335.3	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #16	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3850.8	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #16	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3517.6	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #16	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4300.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #17	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3952.9	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #17	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3625.0	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #17	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4496.0	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #18	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3960.0	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #18	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3614.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #18	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4442.8	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #19	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3963.9	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #19	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3660.1	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #19	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4457.3	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #2	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3845.0	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #2	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3481.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #2	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4308.3	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #20	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3855.3	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #20	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3523.9	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #20	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4374.7	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #3	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3850.1	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #3	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3537.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #3	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4262.2	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #4	CCCC(=O)NC(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3877.4	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #4	CCCC(=O)NC(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3472.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #4	CCCC(=O)NC(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4290.8	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3962.6	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3599.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4460.2	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3952.2	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3644.0	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4447.5	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #7	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3975.1	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #7	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3629.5	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #7	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4426.4	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #8	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3857.5	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #8	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3534.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #8	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4341.8	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #9	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3849.0	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #9	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3468.6	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,3TBDMS,isomer #9	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4362.7	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #1	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4137.8	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #1	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3741.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #1	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4172.4	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #10	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4032.4	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #10	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3743.6	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #10	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4257.3	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #11	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4156.1	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #11	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3776.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #11	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4206.2	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #12	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4141.2	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #12	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3764.2	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #12	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4167.9	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #13	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4148.0	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #13	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3799.1	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #13	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4144.8	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4034.7	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3732.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #14	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4235.6	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #15	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4145.4	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #15	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3816.2	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #15	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4267.4	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #2	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4144.7	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #2	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3778.1	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #2	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4119.3	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #3	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4145.1	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #3	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3766.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #3	CCCC(=O)NC(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4113.2	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #4	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4030.4	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #4	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3743.0	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #4	CCCC(=O)N(C(CCC(=O)N(C(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4195.7	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4038.8	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3676.7	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #5	CCCC(=O)N(C(CCC(=O)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4221.3	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4018.6	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3742.6	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #6	CCCC(=O)NC(CCC(=O)N(C(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4184.4	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #7	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4145.4	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #7	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3791.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #7	CCCC(=O)N(C(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4229.4	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #8	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4133.8	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #8	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3780.8	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #8	CCCC(=O)N(C(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4212.3	Standard polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #9	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4141.2	Semi standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #9	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3831.4	Standard non polar	33892256
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid,4TBDMS,isomer #9	CCCC(=O)NC(CCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4217.3	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8605091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10429663

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid (HMDB0252946)

MOL for HMDB0252946 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

3D MOL for HMDB0252946 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

3D SDF for HMDB0252946 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

3D-SDF for HMDB0252946 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

PDB for HMDB0252946 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

3D PDB for HMDB0252946 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

SMILES for HMDB0252946 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

INCHI for HMDB0252946 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

Structure for HMDB0252946 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

3D Structure for HMDB0252946 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized