NP-MRD: Showing NP-Card for (2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid (NP0201005)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 19:58:25 UTC

Updated at

2022-09-04 19:58:25 UTC

NP-MRD ID

NP0201005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid

Description

(2S)-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on (2S)-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221582D          

 25 25  0  0  1  0            999 V2000
   -0.2700   -7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -6.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -6.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -5.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4304   -5.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -6.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -7.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -6.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -6.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -5.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -4.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -5.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -4.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -4.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -3.9691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -4.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  4  0  0  0
 13 15  2  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
    8.0502    0.5610    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5384    1.3048    0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    1.1765   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    2.1935   -1.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -0.0324   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407   -0.2705   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.6583    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237    0.5239    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -0.8481    0.5250 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8824   -1.3331    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -1.8285    2.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -1.0449    0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.5204   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    0.6437   -0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -1.1915   -0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2672   -0.3511    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    0.9358   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687    1.0283   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978    2.2315   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    3.3794   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    3.3255   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    2.1091    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -2.4333    0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -3.4045    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -3.5037    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -4.5085    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408    2.0097   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    3.1219   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490   -0.7880    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686   -0.0796   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.3095   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.5086    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    1.7217    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    1.3473    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    0.6891   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.5253   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.2555    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    1.4882   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -1.3297   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -0.1375    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115   -0.9428    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    0.1330   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729    2.2869   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    4.3433   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    4.2340    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    2.1243    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291   -3.2276    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810   -2.8580   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540   -4.5723   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -4.7829    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 26  1  0
 24 23  2  0
 23 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 12  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  9 10  1  0
 10 11  2  0
 22 17  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 15 39  1  6
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 14 38  1  0
  9 36  1  6
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 29  1  0
  4 27  1  0
  4 28  1  0
  2  1  1  0
 10 37  1  0
M  END


  Mrv1652309042221582D          

 25 25  0  0  1  0            999 V2000
   -0.2700   -7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -6.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -6.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -5.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4304   -5.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -6.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -7.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -6.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -6.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -5.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -4.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -5.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -4.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -4.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -3.9691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -4.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  4  0  0  0
 13 15  2  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CCCNC(N)=N)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N5O3/c1-12(24)21-15(10-13-6-3-2-4-7-13)16(25)22-14(11-23)8-5-9-20-17(18)19/h2-4,6-7,11,14-15H,5,8-10H2,1H3,(H,21,24)(H,22,25)(H4,18,19,20)/t14-,15-/m0/s1

> <INCHI_KEY>
ZXZKRYZJMLNJBU-GJZGRUSLSA-N

> <FORMULA>
C17H25N5O3

> <MOLECULAR_WEIGHT>
347.419

> <EXACT_MASS>
347.195739685

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.710889215134266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid

> <JCHEM_LOGP>
-0.7814488449095622

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.1940137755304905

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0726722667975945

> <JCHEM_PKA_STRONGEST_BASIC>
12.081536434489829

> <JCHEM_POLAR_SURFACE_AREA>
144.15

> <JCHEM_REFRACTIVITY>
105.4013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.504 -14.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.008 -12.939   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000 -11.774   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.520 -12.648   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.024 -11.192   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.537 -10.901   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.545 -12.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.041 -13.521   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.049 -14.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.561 -14.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.065 -12.939   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.057 -11.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.016 -10.028   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.520  -8.573   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.504 -10.319   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.504  -9.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.008  -6.536   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.016  -9.446   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.024  -8.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.537  -8.573   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.545  -7.409   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.057  -7.700   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.065  -6.536   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       7.561  -9.155   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
(2S)-N-[(2S)-5-Carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidate	Generator

Chemical Formula

C₁₇H₂₅N₅O₃

Average Mass

347.4190 Da

Monoisotopic Mass

347.19574 Da

IUPAC Name

(2S)-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid

Traditional Name

(2S)-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CCCNC(N)=N)C=O

InChI Identifier

InChI=1S/C17H25N5O3/c1-12(24)21-15(10-13-6-3-2-4-7-13)16(25)22-14(11-23)8-5-9-20-17(18)19/h2-4,6-7,11,14-15H,5,8-10H2,1H3,(H,21,24)(H,22,25)(H4,18,19,20)/t14-,15-/m0/s1

InChI Key

ZXZKRYZJMLNJBU-GJZGRUSLSA-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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Guanidine
Carboximidic acid
Carboximidic acid derivative
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Aldehyde
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-0.78	ChemAxon
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	12.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.15 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.4 m³·mol⁻¹	ChemAxon
Polarizability	36.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163001118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid (NP0201005)

MOL for NP0201005 ((2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid)

3D MOL for NP0201005 ((2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid)

3D SDF for NP0201005 ((2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid)

3D-SDF for NP0201005 ((2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid)

PDB for NP0201005 ((2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid)

3D PDB for NP0201005 ((2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid)

SMILES for NP0201005 ((2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid)

INCHI for NP0201005 ((2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid)

Structure for NP0201005 ((2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid)

3D Structure for NP0201005 ((2s)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid)