Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:25:01 UTC

Update Date

2021-09-26 23:05:08 UTC

HMDB ID

HMDB0252503

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate

Description

Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl (2s)-2-[[4-[[(2r)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate 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

  Mrv1652309112112252D          

 30 31  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

HMDB0252503
     RDKit          3D
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amin...
 59 60  0  0  0  0  0  0  0  0999 V2000
   -5.3498   -3.1663   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -1.7836   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -1.3924   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.3457   -0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -0.0064   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    0.6831    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458    2.1312    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    3.0547   -0.8793 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077    3.0828   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -0.0160   -0.2335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    0.2342    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    0.4978    2.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    0.2132    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    1.3986    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    1.4980    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    0.4016    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    0.4557    0.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    1.6690    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    2.2574   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    1.2507   -1.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    3.5777   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638    3.3930   -0.7977 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -0.7628    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.8740    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -2.1890    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -2.8796   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -4.1674   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -4.7440   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -4.0551    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -2.7674    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843   -3.5955   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826   -3.7371   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019   -3.2873   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.6337   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    0.1679    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    0.4876    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    2.5160    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    2.3799    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271    2.4492   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    4.1297   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017    2.8470   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -0.2672   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    2.2488    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    2.3967    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -0.4360    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    2.4421    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590    1.5009    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.3282   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    0.5951   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    0.6785   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    4.3392   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198    3.8733   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596    2.1004   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -1.6732    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.4670   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -4.7355   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -5.7648   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -4.5233    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -2.2763    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 13  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
M  END

  Mrv1652309112112252D          

 30 31  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252503

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(CCSC)NC(=O)C1=C(C=C(NCC(N)CS)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O3S2/c1-28-22(27)20(10-11-30-2)25-21(26)18-9-8-17(24-13-16(23)14-29)12-19(18)15-6-4-3-5-7-15/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26)

> <INCHI_KEY>
GKFPROVOIQKYTO-UHFFFAOYSA-N

> <FORMULA>
C22H29N3O3S2

> <MOLECULAR_WEIGHT>
447.61

> <EXACT_MASS>
447.165034154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.718421839943716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-({5-[(2-amino-3-sulfanylpropyl)amino]-[1,1'-biphenyl]-2-yl}formamido)-4-(methylsulfanyl)butanoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.465776783870176

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.231822122775487

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.253075730681038

> <JCHEM_PKA_STRONGEST_BASIC>
9.256979070002147

> <JCHEM_POLAR_SURFACE_AREA>
93.44999999999999

> <JCHEM_REFRACTIVITY>
127.8943

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-({5-[(2-amino-3-sulfanylpropyl)amino]-[1,1'-biphenyl]-2-yl}formamido)-4-(methylsulfanyl)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252503
     RDKit          3D
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amin...
 59 60  0  0  0  0  0  0  0  0999 V2000
   -5.3498   -3.1663   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -1.7836   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -1.3924   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.3457   -0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -0.0064   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    0.6831    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458    2.1312    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    3.0547   -0.8793 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077    3.0828   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -0.0160   -0.2335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    0.2342    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    0.4978    2.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    0.2132    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    1.3986    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    1.4980    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    0.4016    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    0.4557    0.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    1.6690    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    2.2574   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    1.2507   -1.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    3.5777   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638    3.3930   -0.7977 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -0.7628    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.8740    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -2.1890    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -2.8796   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -4.1674   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -4.7440   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -4.0551    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -2.7674    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843   -3.5955   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826   -3.7371   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019   -3.2873   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.6337   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    0.1679    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    0.4876    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    2.5160    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    2.3799    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271    2.4492   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    4.1297   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017    2.8470   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -0.2672   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    2.2488    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    2.3967    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -0.4360    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    2.4421    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590    1.5009    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.3282   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    0.5951   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    0.6785   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    4.3392   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198    3.8733   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596    2.1004   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -1.6732    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.4670   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -4.7355   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -5.7648   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -4.5233    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -2.2763    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 13  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -8.002  -3.080   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0       6.668 -10.010   0.000  0.00  0.00           S+0
HETATM   24  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   14   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0252503
HETATM    1  C1  UNL     1      -5.350  -3.166  -1.063  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.985  -1.784  -0.953  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.694  -1.392  -0.675  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.857  -2.346  -0.523  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.244  -0.006  -0.550  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.114   0.683   0.502  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.846   2.131   0.665  1.00  0.00           C  
HETATM    8  S1  UNL     1      -4.161   3.055  -0.879  1.00  0.00           S  
HETATM    9  C6  UNL     1      -5.908   3.083  -1.313  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.853  -0.016  -0.234  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.155   0.234   0.934  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.668   0.498   2.029  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.324   0.213   0.914  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.000   1.399   1.190  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.358   1.498   1.088  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.108   0.402   0.700  1.00  0.00           C  
HETATM   17  N2  UNL     1       4.516   0.456   0.576  1.00  0.00           N  
HETATM   18  C12 UNL     1       5.295   1.669   0.510  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.087   2.257  -0.876  1.00  0.00           C  
HETATM   20  N3  UNL     1       5.570   1.251  -1.819  1.00  0.00           N  
HETATM   21  C14 UNL     1       5.770   3.578  -1.064  1.00  0.00           C  
HETATM   22  S2  UNL     1       7.564   3.393  -0.798  1.00  0.00           S  
HETATM   23  C15 UNL     1       2.443  -0.763   0.430  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.042  -0.874   0.534  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.468  -2.189   0.312  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.690  -2.880  -0.852  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.185  -4.167  -1.036  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.544  -4.744  -0.026  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.767  -4.055   1.135  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.263  -2.767   1.316  1.00  0.00           C  
HETATM   31  H1  UNL     1      -5.184  -3.595  -0.033  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.683  -3.737  -1.731  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.402  -3.287  -1.351  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.393   0.634  -1.473  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.914   0.168   1.461  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.199   0.488   0.290  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.639   2.516   1.378  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.909   2.380   1.100  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.527   2.449  -0.638  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.261   4.130  -1.160  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.102   2.847  -2.383  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.232  -0.267  -1.090  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.378   2.249   1.502  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.890   2.397   1.294  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.057  -0.436   0.526  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.921   2.442   1.240  1.00  0.00           H  
HETATM   47  H17 UNL     1       6.359   1.501   0.662  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.993   2.328  -1.030  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.785   0.595  -2.079  1.00  0.00           H  
HETATM   50  H20 UNL     1       6.313   0.678  -1.335  1.00  0.00           H  
HETATM   51  H21 UNL     1       5.333   4.339  -0.419  1.00  0.00           H  
HETATM   52  H22 UNL     1       5.620   3.873  -2.144  1.00  0.00           H  
HETATM   53  H23 UNL     1       7.960   2.100  -1.105  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.987  -1.673   0.118  1.00  0.00           H  
HETATM   55  H25 UNL     1       1.256  -2.467  -1.676  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.343  -4.735  -1.943  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.953  -5.765  -0.156  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.339  -4.523   1.915  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.474  -2.276   2.257  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   10   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9
CONECT    9   39   40   41
CONECT   10   11   42
CONECT   11   12   12   13
CONECT   13   14   14   24
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   16   17   23
CONECT   17   18   45
CONECT   18   19   46   47
CONECT   19   20   21   48
CONECT   20   49   50
CONECT   21   22   51   52
CONECT   22   53
CONECT   23   24   24   54
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   55
CONECT   27   28   28   56
CONECT   28   29   57
CONECT   29   30   30   58
CONECT   30   59
END

HMDB0252503
     RDKit          3D
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amin...
 59 60  0  0  0  0  0  0  0  0999 V2000
   -5.3498   -3.1663   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -1.7836   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -1.3924   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.3457   -0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -0.0064   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    0.6831    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458    2.1312    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    3.0547   -0.8793 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077    3.0828   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -0.0160   -0.2335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    0.2342    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    0.4978    2.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    0.2132    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    1.3986    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    1.4980    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    0.4016    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    0.4557    0.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    1.6690    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    2.2574   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    1.2507   -1.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    3.5777   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638    3.3930   -0.7977 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -0.7628    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.8740    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -2.1890    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -2.8796   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -4.1674   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -4.7440   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -4.0551    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -2.7674    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843   -3.5955   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826   -3.7371   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019   -3.2873   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.6337   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    0.1679    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    0.4876    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    2.5160    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    2.3799    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271    2.4492   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    4.1297   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017    2.8470   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -0.2672   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    2.2488    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    2.3967    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -0.4360    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    2.4421    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590    1.5009    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.3282   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    0.5951   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    0.6785   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    4.3392   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198    3.8733   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596    2.1004   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -1.6732    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.4670   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -4.7355   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -5.7648   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -4.5233    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -2.2763    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 13  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid	Generator
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulphanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulphanylbutanoate	Generator
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulphanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulphanylbutanoic acid	Generator

Chemical Formula

C₂₂H₂₉N₃O₃S₂

Average Molecular Weight

447.61

Monoisotopic Molecular Weight

447.165034154

IUPAC Name

methyl 2-({5-[(2-amino-3-sulfanylpropyl)amino]-[1,1'-biphenyl]-2-yl}formamido)-4-(methylsulfanyl)butanoate

Traditional Name

methyl 2-({5-[(2-amino-3-sulfanylpropyl)amino]-[1,1'-biphenyl]-2-yl}formamido)-4-(methylsulfanyl)butanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(CCSC)NC(=O)C1=C(C=C(NCC(N)CS)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H29N3O3S2/c1-28-22(27)20(10-11-30-2)25-21(26)18-9-8-17(24-13-16(23)14-29)12-19(18)15-6-4-3-5-7-15/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26)

InChI Key

GKFPROVOIQKYTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Hippuric acid or derivatives
Biphenyl
Aminobenzamide
Aminobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Fatty acid ester
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Alkylthiol
Dialkylthioether
Sulfenyl compound
Thioether
Secondary amine
Monocarboxylic acid or derivatives
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organooxygen compound
Primary aliphatic amine
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.4	ALOGPS
logP	2.47	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.25	ChemAxon
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.45 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	127.89 m³·mol⁻¹	ChemAxon
Polarizability	49.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	205.669	30932474
DeepCCS	[M-H]-	203.311	30932474
DeepCCS	[M-2H]-	237.341	30932474
DeepCCS	[M+Na]+	212.582	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate	COC(=O)C(CCSC)NC(=O)C1=C(C=C(NCC(N)CS)C=C1)C1=CC=CC=C1	4809.1	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate	COC(=O)C(CCSC)NC(=O)C1=C(C=C(NCC(N)CS)C=C1)C1=CC=CC=C1	3626.3	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate	COC(=O)C(CCSC)NC(=O)C1=C(C=C(NCC(N)CS)C=C1)C1=CC=CC=C1	3969.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C)C=C1C1=CC=CC=C1	3831.1	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C)C=C1C1=CC=CC=C1	3943.0	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C)C=C1C1=CC=CC=C1	5650.8	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C)C=C1C1=CC=CC=C1	3827.6	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C)C=C1C1=CC=CC=C1	3789.0	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C)C=C1C1=CC=CC=C1	5255.8	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #3	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS)C=C1C1=CC=CC=C1)[Si](C)(C)C	3670.3	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #3	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS)C=C1C1=CC=CC=C1)[Si](C)(C)C	3606.0	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #3	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS)C=C1C1=CC=CC=C1)[Si](C)(C)C	5619.4	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #4	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C)C=C1C1=CC=CC=C1	3658.6	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #4	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C)C=C1C1=CC=CC=C1	3621.3	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TMS,isomer #4	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C)C=C1C1=CC=CC=C1	5558.4	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N[Si](C)(C)C)C=C1C1=CC=CC=C1	3841.4	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N[Si](C)(C)C)C=C1C1=CC=CC=C1	4089.4	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N[Si](C)(C)C)C=C1C1=CC=CC=C1	4996.2	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #2	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3714.1	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #2	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3927.7	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #2	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	5335.7	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	3770.0	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	3997.0	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	5209.6	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3725.9	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3778.4	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4958.5	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #5	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	3764.2	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #5	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	3793.3	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #5	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	4902.5	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #6	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	3899.2	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #6	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	4026.1	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #6	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	5006.4	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #7	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3555.0	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #7	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3608.3	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TMS,isomer #7	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	5254.5	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3746.8	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4017.8	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4739.2	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	3821.9	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	4047.2	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	4668.8	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	3950.8	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	4293.8	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	4807.3	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3669.5	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3907.6	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4966.4	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #5	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3662.1	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #5	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3736.3	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #5	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4697.8	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #6	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3810.0	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #6	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3983.7	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #6	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4770.2	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #7	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	3858.6	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #7	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	3981.2	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TMS,isomer #7	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	4724.8	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3732.2	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3938.9	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4438.6	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #2	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3862.9	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #2	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4204.7	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #2	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4571.3	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	3950.5	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	4157.9	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1	4503.0	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3776.3	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3915.8	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,4TMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4539.1	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,5TMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	3866.4	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,5TMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4052.3	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,5TMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C	4290.3	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4054.7	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4225.4	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	5597.6	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4008.1	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4067.6	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	5232.8	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #3	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3883.4	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #3	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3872.1	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #3	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5572.0	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #4	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	3857.0	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #4	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	3853.8	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,1TBDMS,isomer #4	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	5539.7	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4206.2	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4581.2	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #1	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4998.8	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #2	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4107.3	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #2	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4422.4	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #2	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(N)CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5280.8	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4162.5	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4430.4	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	5202.6	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4061.4	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4278.8	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4992.8	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #5	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4123.8	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #5	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4252.6	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #5	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4966.0	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #6	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4303.9	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #6	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4459.0	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #6	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4987.9	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #7	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3915.8	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #7	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4072.7	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,2TBDMS,isomer #7	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5259.2	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4286.4	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4696.8	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #1	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4830.6	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4358.4	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4685.0	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #2	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4790.0	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4542.7	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4919.2	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #3	COC(=O)C(CCSC)NC(=O)C1=CC=C(NCC(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4848.0	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4250.5	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4514.1	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #4	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5025.8	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #5	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4159.0	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #5	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4414.2	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #5	COC(=O)C(CCSC)N(C(=O)C1=CC=C(N(CC(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4824.3	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #6	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4367.4	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #6	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4616.6	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #6	COC(=O)C(CCSC)N(C(=O)C1=CC=C(NCC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4833.2	Standard polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #7	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4436.5	Semi standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #7	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4585.5	Standard non polar	33892256
Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,3TBDMS,isomer #7	COC(=O)C(CCSC)NC(=O)C1=CC=C(N(CC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC=C1	4810.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2093200000-4ac1c51679f1f7f24d87	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate 10V, Positive-QTOF	splash10-0002-0021900000-0d50c0259c3cadfdb2bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate 20V, Positive-QTOF	splash10-000i-2389200000-26ae8981bb1cb2cdce0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate 40V, Positive-QTOF	splash10-0002-3791100000-2f660b72a84a26954776	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate 10V, Negative-QTOF	splash10-0gb9-0029500000-3600ca3aa62c841846d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate 20V, Negative-QTOF	splash10-06vi-2629200000-b17a13f42c3d5623a423	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate 40V, Negative-QTOF	splash10-0002-9351000000-44c69d4819cdcf1fd7e8	2021-10-12	Wishart Lab	View Spectrum

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

13810325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21839288

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 Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate (HMDB0252503)

MOL for HMDB0252503 (Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate)

3D MOL for HMDB0252503 (Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate)

3D SDF for HMDB0252503 (Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate)

3D-SDF for HMDB0252503 (Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate)

PDB for HMDB0252503 (Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate)

3D PDB for HMDB0252503 (Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate)

SMILES for HMDB0252503 (Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate)

INCHI for HMDB0252503 (Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate)

Structure for HMDB0252503 (Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate)

3D Structure for HMDB0252503 (Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra