NP-MRD: Showing NP-Card for 3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid (NP0289877)

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Record Information

Version

2.0

Created at

2022-09-09 20:16:36 UTC

Updated at

2022-09-09 20:16:37 UTC

NP-MRD ID

NP0289877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid

Description

3-[(2S,5R)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-N-(2-phenylethyl)propanimidic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid is found in Arenibacter nanhaiticus. Based on a literature review very few articles have been published on 3-[(2S,5R)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-N-(2-phenylethyl)propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092222162D          

 25 26  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  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
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -7.1686   -0.5470   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063   -0.0432    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    1.4509    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758   -0.6293   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -0.1531   -0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2479   -0.6498    1.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -1.0349    1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.5134    2.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -0.9505    0.6889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2814    0.3967    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.4772   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.5570    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -1.8673   -0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.2941    0.7653 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    1.0189    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758    1.7121    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    0.9035    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    1.1787    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5703    0.4183    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6089   -0.5931   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003   -0.8915   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -0.1211   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -1.1507   -0.6864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.7849   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -0.9581   -2.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252   -1.6272   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4531   -0.0218   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9244   -0.4497    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448   -0.4505    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2971    1.8353   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    1.7743    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7364    1.8720    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -0.2801   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -1.7243   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.9586   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.2349    3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -1.6923    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    1.1450    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    0.6353    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.5176   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    0.3286   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -2.6413    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    1.5864    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    0.9618    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    2.7609    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    1.6264   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    1.9607    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362    0.6593    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077   -1.1653   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568   -1.6963   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -0.3579   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -0.0979   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 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
  9 23  1  0
 23 24  2  0
 24 25  1  0
 24  5  1  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  8 36  1  0
  9 37  1  1
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
M  END


  Mrv1652309092222162D          

 25 26  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  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
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H]1N=C(O)[C@H](CCC(O)=NCCC2=CC=CC=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O3/c1-13(2)12-16-19(25)21-15(18(24)22-16)8-9-17(23)20-11-10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,20,23)(H,21,25)(H,22,24)/t15-,16+/m0/s1

> <INCHI_KEY>
HENGXXJBCZKGME-JKSUJKDBSA-N

> <FORMULA>
C19H27N3O3

> <MOLECULAR_WEIGHT>
345.443

> <EXACT_MASS>
345.205241741

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.109760809926925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S,5R)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-N-(2-phenylethyl)propanimidic acid

> <JCHEM_LOGP>
0.9530210487602819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.472392231855791

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.4556761778045537

> <JCHEM_PKA_STRONGEST_BASIC>
6.455556406421872

> <JCHEM_POLAR_SURFACE_AREA>
97.77000000000001

> <JCHEM_REFRACTIVITY>
96.7104

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,5R)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-N-(2-phenylethyl)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334 -10.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.667 -16.940   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -9.240   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   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    9   24                                                       
CONECT   24   23    5   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
3-[(2S,5R)-3,6-Dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-N-(2-phenylethyl)propanimidate	Generator

Chemical Formula

C₁₉H₂₇N₃O₃

Average Mass

345.4430 Da

Monoisotopic Mass

345.20524 Da

IUPAC Name

3-[(2S,5R)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-N-(2-phenylethyl)propanimidic acid

Traditional Name

3-[(2S,5R)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-N-(2-phenylethyl)propanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1N=C(O)[C@H](CCC(O)=NCCC2=CC=CC=C2)N=C1O

InChI Identifier

InChI=1S/C19H27N3O3/c1-13(2)12-16-19(25)21-15(18(24)22-16)8-9-17(23)20-11-10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,20,23)(H,21,25)(H,22,24)/t15-,16+/m0/s1

InChI Key

HENGXXJBCZKGME-JKSUJKDBSA-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

Species Name	Source	Reference
Arenibacter nanhaiticus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Dioxopiperazine
2,5-dioxopiperazine
Monocyclic benzene moiety
1,4-diazinane
Fatty amide
Piperazine
Benzenoid
Fatty acyl
Secondary carboxylic acid amide
Lactam
Carboxamide group
Organoheterocyclic compound
Azacycle
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.95	ChemAxon
pKa (Strongest Acidic)	-0.46	ChemAxon
pKa (Strongest Basic)	6.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	97.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.71 m³·mol⁻¹	ChemAxon
Polarizability	39.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

78437302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73293495

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid (NP0289877)

MOL for NP0289877 (3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid)

3D MOL for NP0289877 (3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid)

3D SDF for NP0289877 (3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid)

3D-SDF for NP0289877 (3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid)

PDB for NP0289877 (3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid)

3D PDB for NP0289877 (3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid)

SMILES for NP0289877 (3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid)

INCHI for NP0289877 (3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid)

Structure for NP0289877 (3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid)

3D Structure for NP0289877 (3-[(2s,5r)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]-n-(2-phenylethyl)propanimidic acid)