NP-MRD: Showing NP-Card for (2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid (NP0207762)

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Record Information

Version

2.0

Created at

2022-09-05 04:30:16 UTC

Updated at

2022-09-05 04:30:16 UTC

NP-MRD ID

NP0207762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid

Description

FR 900490 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on FR 900490.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206302D          

 26 26  0  0  1  0            999 V2000
    2.6715    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -0.4966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6715   -1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4340   -1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -2.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -1.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -0.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3215    0.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -0.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    0.9323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3840    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    3.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -1.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -4.9786    1.7547   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    2.5197   -0.9928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    2.3235    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    3.4740    0.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    1.0022    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303   -0.1182   -0.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2537   -1.3904    0.6223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    0.0661   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    1.2324   -1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -0.8552   -0.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -0.6574   -0.9565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3414   -1.2579   -2.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -1.2018   -2.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -1.9132   -2.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -1.2118    0.0155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2807   -2.6606    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.7835   -0.4262 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.0471    0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1513   -0.5120   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.9541   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    1.6539   -1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    2.9875   -1.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    3.1406   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    1.9267    0.3035 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.4556    1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    0.2400    2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -0.7231    2.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    3.4775    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    1.0158    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4854    0.7667    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954   -0.1084   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -2.0884    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -1.7454    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    1.1578   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.4235   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -2.9177   -2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.7164    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -2.8290    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -3.2933   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -3.0941    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -0.0719   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -2.1482    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -0.7153    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -1.0384   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776    1.2422   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020    4.0924    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    1.6859    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918   -1.5833    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 18 25  1  0
 25 27  1  0
 25 26  2  0
 15 11  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
 24 20  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 15 37  1  1
 17 41  1  0
 18 42  1  1
 19 43  1  0
 19 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
 11 35  1  6
  9 34  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  5 29  1  0
  5 30  1  0
  4 28  1  0
  2  1  1  0
 14 36  1  0
M  END


  Mrv1652309052206302D          

 26 26  0  0  1  0            999 V2000
    2.6715    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -0.4966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6715   -1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4340   -1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -2.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -1.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -0.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3215    0.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -0.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    0.9323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3840    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    3.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -1.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](N[C@@H](CC1=CN=CN1)C(O)=O)[C@H](N=C(O)[C@@H](N)CC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N6O6/c1-6(19-9(13(23)24)2-7-4-17-5-18-7)11(14(25)26)20-12(22)8(15)3-10(16)21/h4-6,8-9,11,19H,2-3,15H2,1H3,(H2,16,21)(H,17,18)(H,20,22)(H,23,24)(H,25,26)/t6-,8+,9+,11+/m1/s1

> <INCHI_KEY>
SJMNSEOOTVHHOW-PBCZWWQYSA-N

> <FORMULA>
C14H22N6O6

> <MOLECULAR_WEIGHT>
370.366

> <EXACT_MASS>
370.160082452

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.366798355978204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}butanoic acid

> <JCHEM_LOGP>
-11.532019070869529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.3945014442574193

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.129114623417915

> <JCHEM_PKA_STRONGEST_BASIC>
12.840368239757758

> <JCHEM_POLAR_SURFACE_AREA>
217.99999999999997

> <JCHEM_REFRACTIVITY>
97.6454

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1S)-1-carboxy-2-(3H-imidazol-4-yl)ethyl]amino}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.987   0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.757  -0.927   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.987  -2.261   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.447  -2.261   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.677  -3.594   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.137  -3.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.232  -4.840   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.233  -4.364   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.233  -2.824   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.232  -2.348   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.677  -0.927   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.447   0.407   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.137  -0.927   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.297  -0.927   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.067   0.407   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.607   0.407   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.377  -0.927   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.377   1.740   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      11.917   1.740   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.607   3.074   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.377   4.408   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.607   5.741   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      11.917   4.408   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.067  -2.261   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.607  -2.261   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.297  -3.594   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂N₆O₆

Average Mass

370.3660 Da

Monoisotopic Mass

370.16008 Da

IUPAC Name

(3R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}butanoic acid

Traditional Name

(3R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1S)-1-carboxy-2-(3H-imidazol-4-yl)ethyl]amino}butanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](N[C@@H](CC1=CN=CN1)C(O)=O)[C@H](N=C(O)[C@@H](N)CC(O)=N)C(O)=O

InChI Identifier

InChI=1S/C14H22N6O6/c1-6(19-9(13(23)24)2-7-4-17-5-18-7)11(14(25)26)20-12(22)8(15)3-10(16)21/h4-6,8-9,11,19H,2-3,15H2,1H3,(H2,16,21)(H,17,18)(H,20,22)(H,23,24)(H,25,26)/t6-,8+,9+,11+/m1/s1

InChI Key

SJMNSEOOTVHHOW-PBCZWWQYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Histidine or derivatives
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Imidazolyl carboxylic acid derivative
Aralkylamine
N-acyl-amine
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Azole
Imidazole
Amino acid
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Amine
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-12	ChemAxon
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	12.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	218 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	97.65 m³·mol⁻¹	ChemAxon
Polarizability	35.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017938

Chemspider ID

4589246

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5487172

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid (NP0207762)

MOL for NP0207762 ((2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid)

3D MOL for NP0207762 ((2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid)

3D SDF for NP0207762 ((2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid)

3D-SDF for NP0207762 ((2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid)

PDB for NP0207762 ((2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid)

3D PDB for NP0207762 ((2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid)

SMILES for NP0207762 ((2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid)

INCHI for NP0207762 ((2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid)

Structure for NP0207762 ((2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid)

3D Structure for NP0207762 ((2s,3r)-2-{[(2s)-2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-3-{[(1s)-1-carboxy-2-(3h-imidazol-4-yl)ethyl]amino}butanoic acid)