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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 16:38:00 UTC

Update Date

2021-09-26 22:48:59 UTC

HMDB ID

HMDB0242556

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid

Description

(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-2-[[(2s,3r)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-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

HMDB0249093
     RDKit          3D
Bestatin (TN)
 46 46  0  0  0  0  0  0  0  0999 V2000
    2.1704   -0.9836   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.6570   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262   -1.8958   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    0.4774   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    1.7944   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.7906   -0.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    1.5387    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    1.2915    1.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    1.5697   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.8481   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    0.3666    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -0.8412   -0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.7135   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -0.3684    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.5505    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -1.6079    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -2.4993    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   -2.3302   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -1.2743   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    2.7895    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.4831    1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    2.9220    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.2664   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -2.0116   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -1.1078   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -0.5041   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -2.8188   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -1.9613   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -1.8389    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    0.6540    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.1853    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    2.0685   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    2.0171   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    2.4396    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    1.0782   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    0.2057    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -1.7046    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.8847   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    0.9602   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    1.6466    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.1664    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425   -1.7435    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814   -3.3347    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -3.0316   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.1713   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    3.3805    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
M  END


  Mrv1533004201505372D          

 22 22  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242556

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(O)C(N)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)

> <INCHI_KEY>
VGGGPCQERPFHOB-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O4

> <MOLECULAR_WEIGHT>
308.378

> <EXACT_MASS>
308.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.25204784302377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.099575746176378

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.53306742457628

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7260025446236833

> <JCHEM_PKA_STRONGEST_BASIC>
8.348521266845225

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
82.0498

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bestatin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249093
     RDKit          3D
Bestatin (TN)
 46 46  0  0  0  0  0  0  0  0999 V2000
    2.1704   -0.9836   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.6570   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262   -1.8958   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    0.4774   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    1.7944   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.7906   -0.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    1.5387    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    1.2915    1.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    1.5697   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.8481   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    0.3666    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -0.8412   -0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.7135   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -0.3684    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.5505    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -1.6079    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -2.4993    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   -2.3302   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -1.2743   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    2.7895    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.4831    1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    2.9220    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.2664   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -2.0116   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -1.1078   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -0.5041   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -2.8188   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -1.9613   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -1.8389    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    0.6540    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.1853    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    2.0685   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    2.0171   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    2.4396    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    1.0782   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    0.2057    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -1.7046    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.8847   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    0.9602   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    1.6466    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.1664    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425   -1.7435    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814   -3.3347    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -3.0316   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.1713   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    3.3805    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.003 -11.550   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    5   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0249093
HETATM    1  C1  UNL     1       2.170  -0.984  -1.311  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.592  -0.657  -0.979  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.126  -1.896  -0.227  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.696   0.477  -0.030  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.166   1.794  -0.464  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.780   1.791  -0.749  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.748   1.539   0.185  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.067   1.292   1.374  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.648   1.570  -0.232  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.762   1.848  -1.603  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.467   0.367   0.152  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.115  -0.841  -0.521  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.918   0.714  -0.090  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.846  -0.368   0.241  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.426  -0.551   1.476  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.287  -1.608   1.675  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.591  -2.499   0.669  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.019  -2.330  -0.574  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.166  -1.274  -0.755  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.518   2.790   0.606  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.611   3.483   1.117  1.00  0.00           O  
HETATM   22  O4  UNL     1       4.831   2.922   1.005  1.00  0.00           O  
HETATM   23  H1  UNL     1       1.622  -0.266  -1.903  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.168  -2.012  -1.776  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.644  -1.108  -0.318  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.213  -0.504  -1.903  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.668  -2.819  -0.625  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.234  -1.961  -0.380  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.896  -1.839   0.844  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.798   0.654   0.227  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.252   0.185   0.976  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.767   2.068  -1.396  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.489   2.017  -1.750  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.146   2.440   0.302  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.428   1.078  -2.133  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.288   0.206   1.247  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.236  -1.705   0.020  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.359  -0.885  -1.516  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.029   0.960  -1.164  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.174   1.647   0.463  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.168   0.166   2.250  1.00  0.00           H  
HETATM   42  H20 UNL     1      -5.743  -1.743   2.663  1.00  0.00           H  
HETATM   43  H21 UNL     1      -6.281  -3.335   0.852  1.00  0.00           H  
HETATM   44  H22 UNL     1      -5.253  -3.032  -1.381  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.732  -1.171  -1.749  1.00  0.00           H  
HETATM   46  H24 UNL     1       5.026   3.380   1.902  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5   30   31
CONECT    5    6   20   32
CONECT    6    7   33
CONECT    7    8    8    9
CONECT    9   10   11   34
CONECT   10   35
CONECT   11   12   13   36
CONECT   12   37   38
CONECT   13   14   39   40
CONECT   14   15   15   19
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   45
CONECT   20   21   21   22
CONECT   22   46
END

HMDB0249093
     RDKit          3D
Bestatin (TN)
 46 46  0  0  0  0  0  0  0  0999 V2000
    2.1704   -0.9836   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.6570   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262   -1.8958   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    0.4774   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    1.7944   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.7906   -0.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    1.5387    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    1.2915    1.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    1.5697   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.8481   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    0.3666    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -0.8412   -0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.7135   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -0.3684    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.5505    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -1.6079    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -2.4993    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   -2.3302   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -1.2743   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    2.7895    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.4831    1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    2.9220    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.2664   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -2.0116   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -1.1078   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -0.5041   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -2.8188   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -1.9613   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -1.8389    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    0.6540    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.1853    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    2.0685   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    2.0171   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    2.4396    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    1.0782   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    0.2057    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -1.7046    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.8847   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    0.9602   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    1.6466    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.1664    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425   -1.7435    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814   -3.3347    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -3.0316   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.1713   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    3.3805    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoate	Generator

Chemical Formula

C₁₆H₂₄N₂O₄

Average Molecular Weight

308.378

Monoisotopic Molecular Weight

308.173607261

IUPAC Name

2-(3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid

Traditional Name

bestatin

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(O)C(N)CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)

InChI Key

VGGGPCQERPFHOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Monocyclic benzene moiety
Fatty amide
Monosaccharide
N-acyl-amine
Benzenoid
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Organopnictogen compound
Alcohol
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
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	-1.2	ALOGPS
logP	-1.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	8.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.05 m³·mol⁻¹	ChemAxon
Polarizability	33.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	179.591	30932474
DeepCCS	[M-H]-	177.233	30932474
DeepCCS	[M-2H]-	210.119	30932474
DeepCCS	[M+Na]+	185.684	30932474
AllCCS	[M+H]+	174.9	32859911
AllCCS	[M+H-H2O]+	171.9	32859911
AllCCS	[M+NH4]+	177.6	32859911
AllCCS	[M+Na]+	178.4	32859911
AllCCS	[M-H]-	174.6	32859911
AllCCS	[M+Na-2H]-	175.1	32859911
AllCCS	[M+HCOO]-	175.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TMS,isomer #2	CC(C)CC(NC(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2431.2	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TMS,isomer #2	CC(C)CC(NC(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2448.9	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TMS,isomer #2	CC(C)CC(NC(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3566.8	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TMS,isomer #3	CC(C)CC(NC(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	2542.4	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TMS,isomer #3	CC(C)CC(NC(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	2406.7	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TMS,isomer #3	CC(C)CC(NC(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	3562.3	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	2469.3	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	2452.4	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3635.5	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,2TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	2417.5	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,2TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	2495.8	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,2TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3359.6	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #1	CC(C)CC(NC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2420.7	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #1	CC(C)CC(NC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2537.9	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #1	CC(C)CC(NC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2937.2	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	2387.9	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	2519.5	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3099.3	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2477.1	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2564.8	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3059.2	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #4	CC(C)CC(NC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2614.0	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #4	CC(C)CC(NC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2586.9	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #4	CC(C)CC(NC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3141.9	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2478.3	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2537.1	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3047.5	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #6	CC(C)CC(NC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2604.3	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #6	CC(C)CC(NC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2590.1	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #6	CC(C)CC(NC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3103.5	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2637.1	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2634.6	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3207.0	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2438.9	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2604.6	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2830.7	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #2	CC(C)CC(NC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2634.3	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #2	CC(C)CC(NC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2641.2	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #2	CC(C)CC(NC(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2895.1	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2661.1	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2672.9	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3009.4	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2612.2	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2677.5	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2981.2	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2676.8	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2727.8	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2804.1	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2715.5	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2667.0	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3618.8	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,2TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2908.8	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,2TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2873.9	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,2TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3499.8	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #1	CC(C)CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3084.2	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #1	CC(C)CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3047.6	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #1	CC(C)CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3238.6	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3086.6	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3039.2	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3322.5	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3136.0	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3071.0	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3335.3	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3308.8	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3090.8	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3358.2	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3133.7	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3076.3	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3320.2	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #6	CC(C)CC(NC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3298.6	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #6	CC(C)CC(NC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3103.4	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #6	CC(C)CC(NC(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3319.2	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3342.4	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3132.5	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3406.7	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3273.3	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3293.1	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3208.8	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #2	CC(C)CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3503.7	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #2	CC(C)CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3295.1	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #2	CC(C)CC(NC(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3218.4	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3539.5	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3322.6	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3302.9	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3495.3	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.8	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.0	Standard polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3687.9	Semi standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3555.0	Standard non polar	33892256
(2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-5910000000-523c1f576683fc7e879d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	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 - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid 10V, Positive-QTOF	splash10-0a4i-0946000000-c835a20e73c411bc5985	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid 20V, Positive-QTOF	splash10-0096-5900000000-f07683100ec20b2c0d9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid 40V, Positive-QTOF	splash10-0096-8900000000-e878bb16a451913648b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid 10V, Negative-QTOF	splash10-0a4i-0029000000-83b8024ba23a9f4d247c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid 20V, Negative-QTOF	splash10-053u-1911000000-d0c9436ce8a12accac91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid 40V, Negative-QTOF	splash10-0006-9800000000-680a01f40953dfb533fa	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

3125

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3238

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 (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid (HMDB0242556)

MOL for HMDB0242556 ((2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid)

3D MOL for HMDB0242556 ((2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid)

3D SDF for HMDB0242556 ((2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid)

3D-SDF for HMDB0242556 ((2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid)

PDB for HMDB0242556 ((2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid)

3D PDB for HMDB0242556 ((2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid)

SMILES for HMDB0242556 ((2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid)

INCHI for HMDB0242556 ((2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid)

Structure for HMDB0242556 ((2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid)

3D Structure for HMDB0242556 ((2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra