Hmdb loader

Showing metabocard for (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid (HMDB0250026)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:59:54 UTC
Update Date2021-09-26 23:01:13 UTC
HMDB IDHMDB0250026
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid
Description2-{2-[(1-hydroxyethylidene)amino]-N-methyl-5-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)pentanamido}-3-phenylpropanoic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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 2-{2-[(1-hydroxyethylidene)amino]-N-methyl-5-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)pentanamido}-3-phenylpropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-[[(2s)-2-acetamido-5-[[n-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250026 ((2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid)


  Mrv1652309112109002D          

 31 31  0  0  0  0            999 V2000
    2.8579   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -5.1059    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
    2.3178   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0250026 ((2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid)

HMDB0250026
     RDKit          3D
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoy...
 61 61  0  0  0  0  0  0  0  0999 V2000
    8.1745    0.7217    2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    0.5081    1.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    1.5354    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.5887    2.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    1.4204    0.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    2.3173    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9617   -1.2679    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 59  1  0
 28 60  1  0
 31 61  1  0
M  END
Download

3D SDF for HMDB0250026 ((2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid)


  Mrv1652309112109002D          

 31 31  0  0  0  0            999 V2000
    2.8579   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0984   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0250026

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)

> <INCHI_KEY>
NXHZAKRRBAPHDQ-UHFFFAOYSA-N

> <FORMULA>
C20H30N6O5

> <MOLECULAR_WEIGHT>
434.497

> <EXACT_MASS>
434.22776809

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.04052428149886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[5-({amino[(methylcarbamoyl)amino]methylidene}amino)-2-acetamido-N-methylpentanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-2.207999332338572

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.129874824659064

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6457035940675655

> <JCHEM_PKA_STRONGEST_BASIC>
10.303076186200371

> <JCHEM_POLAR_SURFACE_AREA>
166.22

> <JCHEM_REFRACTIVITY>
112.9044

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5-({amino[(methylcarbamoyl)amino]methylidene}amino)-2-acetamido-N-methylpentanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250026 ((2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid)

HMDB0250026
     RDKit          3D
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoy...
 61 61  0  0  0  0  0  0  0  0999 V2000
    8.1745    0.7217    2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    0.5081    1.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    1.5354    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.5887    2.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    1.4204    0.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    2.3173    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    3.5257    1.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    2.1329   -0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    2.0875   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.6578   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.0851    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -1.5257   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -2.1221   -0.9546 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -2.8200   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -3.7298   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -2.7335   -3.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -1.3311   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -1.5196   -1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -0.9776    0.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -0.7595    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -0.7787   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    0.4824    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    0.7688   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2930    0.2529    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6180    0.4613   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9103    1.1680   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8562    1.6882   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    1.4634   -1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -1.9214   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -2.1212   -0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -2.8253    0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    0.3601    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    0.2360    3.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2525    1.8347    2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714   -0.3825    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    0.5061    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    3.4178    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    4.4481    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    2.6459   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    2.5405   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    0.1418   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.6923   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    0.3370    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -0.2265    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -2.0083    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   -1.5451   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -4.7194   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -3.9433   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -3.2709   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.2679    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -1.1439    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    0.3540    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.8643   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.3292   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    0.6215    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346   -0.3088    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4383    0.0541    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9444    1.3301   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1077    2.2341   -2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    1.8933   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -3.8257    0.7503 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
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 31 61  1  0
M  END
Download

PDB for HMDB0250026 ((2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid)

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  -5.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.839  -6.621   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.831  -7.785   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.351  -6.912   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.855  -8.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.847  -9.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.327 -10.404   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.814 -10.113   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.310  -8.658   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.318  -7.494   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.798  -8.367   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.294  -6.912   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.302  -5.748   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.218  -6.621   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.722  -5.166   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.367  -8.658   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.871 -10.113   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      10.376  -7.494   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.871  -6.039   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.888  -7.785   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.896  -6.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.408  -6.912   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.416  -5.748   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.929  -6.039   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.433  -7.494   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.425  -8.658   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.912  -8.367   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.392  -9.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.904  -9.531   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.384 -10.404   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   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END
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3D PDB for HMDB0250026 ((2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid)

COMPND    HMDB0250026
HETATM    1  C1  UNL     1       8.175   0.722   2.297  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.963   0.508   1.487  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.965   1.535   1.448  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.147   2.589   2.121  1.00  0.00           O  
HETATM    5  N2  UNL     1       4.800   1.420   0.697  1.00  0.00           N  
HETATM    6  C3  UNL     1       3.737   2.317   0.575  1.00  0.00           C  
HETATM    7  N3  UNL     1       3.874   3.526   1.379  1.00  0.00           N  
HETATM    8  N4  UNL     1       2.783   2.133  -0.102  1.00  0.00           N  
HETATM    9  C4  UNL     1       1.645   2.087  -0.810  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.211   0.658  -1.126  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.015  -0.085   0.176  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.550  -1.526  -0.247  1.00  0.00           C  
HETATM   13  N5  UNL     1       1.381  -2.122  -0.955  1.00  0.00           N  
HETATM   14  C8  UNL     1       2.357  -2.820  -1.798  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.345  -3.730  -1.113  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.448  -2.733  -3.022  1.00  0.00           O  
HETATM   17  C10 UNL     1      -0.887  -1.331  -0.744  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.053  -1.520  -1.970  1.00  0.00           O  
HETATM   19  N6  UNL     1      -1.915  -0.978   0.131  1.00  0.00           N  
HETATM   20  C11 UNL     1      -1.825  -0.760   1.535  1.00  0.00           C  
HETATM   21  C12 UNL     1      -3.265  -0.779  -0.467  1.00  0.00           C  
HETATM   22  C13 UNL     1      -3.888   0.482   0.031  1.00  0.00           C  
HETATM   23  C14 UNL     1      -5.231   0.769  -0.453  1.00  0.00           C  
HETATM   24  C15 UNL     1      -6.293   0.253   0.304  1.00  0.00           C  
HETATM   25  C16 UNL     1      -7.618   0.461  -0.100  1.00  0.00           C  
HETATM   26  C17 UNL     1      -7.910   1.168  -1.232  1.00  0.00           C  
HETATM   27  C18 UNL     1      -6.856   1.688  -1.996  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.582   1.463  -1.570  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.101  -1.921  -0.048  1.00  0.00           C  
HETATM   30  O4  UNL     1      -5.217  -2.121  -0.538  1.00  0.00           O  
HETATM   31  O5  UNL     1      -3.648  -2.825   0.933  1.00  0.00           O  
HETATM   32  H1  UNL     1       9.003   0.360   1.666  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.051   0.236   3.266  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.252   1.835   2.432  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.871  -0.382   0.976  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.720   0.506   0.128  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.977   3.418   2.414  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.876   4.448   0.911  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.675   2.646  -1.812  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.789   2.541  -0.220  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.998   0.142  -1.710  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.263   0.692  -1.717  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.260   0.337   0.823  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.002  -0.227   0.642  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.387  -2.008   0.802  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.936  -1.545  -2.142  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.285  -4.719  -1.655  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.092  -3.943  -0.076  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.334  -3.271  -1.275  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.962  -1.268   1.970  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.709  -1.144   2.111  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.857   0.354   1.754  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.126  -0.864  -1.558  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.245   1.329  -0.400  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.832   0.622   1.108  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.135  -0.309   1.210  1.00  0.00           H  
HETATM   57  H26 UNL     1      -8.438   0.054   0.488  1.00  0.00           H  
HETATM   58  H27 UNL     1      -8.944   1.330  -1.526  1.00  0.00           H  
HETATM   59  H28 UNL     1      -7.108   2.234  -2.878  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.791   1.893  -2.164  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.730  -3.826   0.750  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35
CONECT    3    4    4    5
CONECT    5    6   36
CONECT    6    7    8    8
CONECT    7   37   38
CONECT    8    9
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   17   45
CONECT   13   14   46
CONECT   14   15   16   16
CONECT   15   47   48   49
CONECT   17   18   18   19
CONECT   19   20   21
CONECT   20   50   51   52
CONECT   21   22   29   53
CONECT   22   23   54   55
CONECT   23   24   24   28
CONECT   24   25   56
CONECT   25   26   26   57
CONECT   26   27   58
CONECT   27   28   28   59
CONECT   28   60
CONECT   29   30   30   31
CONECT   31   61
END
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SMILES for HMDB0250026 ((2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid)

CNC(=O)NC(N)=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(O)=O
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INCHI for HMDB0250026 ((2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid)

InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-{2-[(1-hydroxyethylidene)amino]-N-methyl-5-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)pentanamido}-3-phenylpropanoateGenerator
(2S)-2-[[(2S)-2-Acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoateGenerator
Chemical FormulaC20H30N6O5
Average Molecular Weight434.497
Monoisotopic Molecular Weight434.22776809
IUPAC Name2-[5-({amino[(methylcarbamoyl)amino]methylidene}amino)-2-acetamido-N-methylpentanamido]-3-phenylpropanoic acid
Traditional Name2-[5-({amino[(methylcarbamoyl)amino]methylidene}amino)-2-acetamido-N-methylpentanamido]-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
CNC(=O)NC(N)=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)
InChI KeyNXHZAKRRBAPHDQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPhenylalanine and derivatives
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • Arginine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • Monocyclic benzene moiety
  • N-acyl-amine
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Isourea
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Carboximidamide
  • Hydrocarbon derivative
  • Imine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.27ALOGPS
logP-2.2ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.65ChemAxon
pKa (Strongest Basic)10.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area166.22 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity112.9 m³·mol⁻¹ChemAxon
Polarizability45.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+196.6530932474
DeepCCS[M-H]-194.29230932474
DeepCCS[M-2H]-228.14230932474
DeepCCS[M+Na]+203.61930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic AcidCNC(=O)NC(N)=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(O)=O4257.8Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic AcidCNC(=O)NC(N)=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(O)=O2536.0Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic AcidCNC(=O)NC(N)=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(O)=O3723.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #1CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C3719.1Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #1CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C3116.7Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #1CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C5542.3Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #10CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3466.3Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #10CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3302.4Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #10CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O5757.6Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #11CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3374.6Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #11CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3268.0Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #11CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C5793.4Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #2CC(=O)NC(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3516.7Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #2CC(=O)NC(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3150.1Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #2CC(=O)NC(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C5940.0Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #3CNC(=O)N(C(N)=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3394.5Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #3CNC(=O)N(C(N)=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3161.0Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #3CNC(=O)N(C(N)=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C5752.7Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #4CNC(=O)NC(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C3462.7Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #4CNC(=O)NC(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C3182.6Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #4CNC(=O)NC(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C5900.9Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #5CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3698.3Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #5CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3209.8Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #5CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O5635.8Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #6CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C)[Si](C)(C)C3540.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #6CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C)[Si](C)(C)C3222.8Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #6CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C)[Si](C)(C)C5424.9Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #7CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C3602.8Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #7CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C3214.5Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #7CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C5594.8Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #8CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3696.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #8CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3288.1Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #8CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5518.1Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #9CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3441.9Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #9CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3256.4Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TMS,isomer #9CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C5962.6Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #1CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3589.4Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #1CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3103.1Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #1CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C5228.2Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #10CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3588.8Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #10CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3234.1Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #10CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O5224.2Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C3459.5Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C3212.9Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C5070.0Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #12CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3522.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #12CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3302.0Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #12CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4953.5Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #13CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3569.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #13CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3278.6Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #13CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C5162.7Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #14CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3391.1Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #14CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3296.7Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #14CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C5511.9Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #2CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C3466.6Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #2CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C3119.5Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #2CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C4984.8Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #3CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C3556.8Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #3CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C3147.3Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #3CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C5165.0Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #4CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3595.7Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #4CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3177.6Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #4CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C5087.3Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #5CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3420.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #5CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3159.0Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #5CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C5667.2Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #6CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3407.4Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #6CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3185.4Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #6CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C5482.2Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #7CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3345.4Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #7CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C3182.3Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #7CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C5496.3Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #8CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3533.7Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #8CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3188.2Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #8CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C5281.7Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #9CC(=O)NC(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3551.5Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #9CC(=O)NC(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3227.9Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TMS,isomer #9CC(=O)NC(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O4973.2Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #1CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3474.3Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #1CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3125.4Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #1CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C4926.1Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #10CC(=O)NC(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3549.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #10CC(=O)NC(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3332.9Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #10CC(=O)NC(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O4577.0Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3498.6Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3300.8Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4653.4Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #2CC(=O)NC(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3501.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #2CC(=O)NC(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3137.6Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #2CC(=O)NC(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C4618.3Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #3CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3514.8Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #3CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3131.6Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #3CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C4853.3Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #4CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C3418.5Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #4CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C3144.4Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #4CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C4684.3Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #5CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3453.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #5CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3208.3Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #5CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4550.3Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #6CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3522.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #6CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3193.6Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #6CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4776.3Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #7CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3378.5Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #7CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3209.4Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #7CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C5275.2Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #8CC(=O)N(C(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3494.0Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #8CC(=O)N(C(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3237.7Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #8CC(=O)N(C(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C4713.4Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #9CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3536.7Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #9CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3228.3Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TMS,isomer #9CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C4934.9Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #1CC(=O)N(C(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3460.1Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #1CC(=O)N(C(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3189.3Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #1CC(=O)N(C(CCCN=C(N[Si](C)(C)C)N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C4362.1Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #2CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3491.4Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #2CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3171.7Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #2CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C4571.0Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #3CC(=O)NC(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3508.9Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #3CC(=O)NC(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3271.3Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #3CC(=O)NC(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C4244.0Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #4CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3444.7Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #4CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3255.1Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #4CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4288.5Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #5CC(=O)N(C(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3514.3Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #5CC(=O)N(C(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3365.5Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,5TMS,isomer #5CC(=O)N(C(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C4344.4Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,6TMS,isomer #1CC(=O)N(C(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3485.9Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,6TMS,isomer #1CC(=O)N(C(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3342.3Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,6TMS,isomer #1CC(=O)N(C(CCCN=C(N(C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C4037.5Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #1CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4102.3Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #1CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3479.2Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #1CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C5382.7Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #10CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3907.0Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #10CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3634.2Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #10CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O5713.1Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #11CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3776.9Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #11CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3587.6Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #11CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5704.8Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #2CC(=O)NC(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3939.3Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #2CC(=O)NC(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3559.0Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #2CC(=O)NC(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C5866.2Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #3CNC(=O)N(C(N)=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3795.8Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #3CNC(=O)N(C(N)=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3507.5Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #3CNC(=O)N(C(N)=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5689.8Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #4CNC(=O)NC(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C3882.7Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #4CNC(=O)NC(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C3553.4Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #4CNC(=O)NC(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C5817.1Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #5CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O4077.3Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #5CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3554.7Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #5CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O5449.2Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #6CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3895.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #6CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3514.0Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #6CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5238.9Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #7CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4007.9Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #7CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3543.3Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #7CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C5416.0Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #8CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4082.5Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #8CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3594.9Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #8CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5321.3Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #9CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3889.8Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #9CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3630.9Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,2TBDMS,isomer #9CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C5868.7Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #1CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C4170.6Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #1CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3613.2Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #1CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C5137.6Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #10CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O4221.7Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #10CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3713.8Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #10CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O5098.9Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4017.6Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3646.4Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5005.7Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #12CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4071.5Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #12CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3737.3Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #12CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4871.6Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #13CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4148.7Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #13CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3729.0Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #13CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5057.9Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #14CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C4045.8Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #14CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3783.8Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #14CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C5513.1Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #2CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3991.4Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #2CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3569.5Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #2CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4936.9Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #3CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4110.8Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #3CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3639.5Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #3CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C5097.9Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #4CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4187.6Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #4CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3657.9Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #4CNC(=O)NC(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5001.7Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #5CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4047.7Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #5CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3724.4Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #5CC(=O)N(C(CCCN=C(N)NC(=O)N(C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5629.7Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #6CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C4061.9Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #6CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3709.3Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #6CC(=O)NC(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C5499.8Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #7CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3934.6Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #7CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3670.5Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #7CNC(=O)N(C(N)=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5481.1Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #8CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C4143.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #8CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3686.1Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #8CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C5188.5Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #9CC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O4165.9Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #9CC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3692.1Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,3TBDMS,isomer #9CC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O4965.1Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #1CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4277.5Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #1CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3793.4Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #1CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4908.7Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #10CC(=O)NC(CCCN=C(N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O4339.8Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #10CC(=O)NC(CCCN=C(N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O3938.0Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #10CC(=O)NC(CCCN=C(N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O4631.2Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4199.8Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3898.2Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #11CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)N(C(C)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4659.9Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #2CC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C4281.5Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #2CC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3777.6Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #2CC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C4689.7Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #3CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C4333.5Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #3CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3789.5Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #3CC(=O)NC(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C4804.1Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #4CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4140.1Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #4CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3740.8Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #4CNC(=O)N(C(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4711.8Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #5CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4167.0Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #5CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3824.7Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #5CNC(=O)N(C(=NCCCC(NC(C)=O)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4576.2Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #6CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4287.4Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #6CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3820.1Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #6CNC(=O)NC(=NCCCC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4766.4Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #7CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4215.6Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #7CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3884.7Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #7CC(=O)N(C(CCCN=C(N)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5354.4Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #8CC(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C4292.2Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #8CC(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3853.7Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #8CC(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C4768.1Standard polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #9CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C4365.5Semi standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #9CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3871.5Standard non polar33892256
(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,4TBDMS,isomer #9CC(=O)N(C(CCCN=C(NC(=O)N(C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C4876.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-7932100000-89f8ff828791c1cb62392021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid 10V, Positive-QTOFsplash10-000i-0003900000-0c542b3d81beaf9195592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid 20V, Positive-QTOFsplash10-002r-0129400000-321b7e9d03ac79b430eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid 40V, Positive-QTOFsplash10-03e9-0900000000-dcedff09d4ba376e7b272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid 10V, Negative-QTOFsplash10-001i-0002900000-bbae6b973b6884d32d762021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid 20V, Negative-QTOFsplash10-0zir-1109400000-5a51453ad1bbee8ac3ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid 40V, Negative-QTOFsplash10-000w-9712000000-3f4b767022ef5852c8e02021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID22378481
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]