NP-MRD: Showing NP-Card for N-Phenylacetylaspartic acid (NP0335903)

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Record Information

Version

2.0

Created at

2024-09-11 03:47:24 UTC

Updated at

2024-09-11 03:47:24 UTC

NP-MRD ID

NP0335903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Phenylacetylaspartic acid

Description

N-Phenylacetylaspartic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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 N-Phenylacetylaspartic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306192D          

 18 18  0  0  0  0            999 V2000
   -2.8596   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    0.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.4442    0.0000 C   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  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335903

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
SVFKZPQPMMZHLZ-UHFFFAOYNA-N

> <FORMULA>
C12H13NO5

> <MOLECULAR_WEIGHT>
251.238

> <EXACT_MASS>
251.079372523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.203280548909845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-phenylacetamido)butanedioic acid

> <JCHEM_LOGP>
0.43266319799999975

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.483162646006438

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.667929422503862

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7463256317050098

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
60.69840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-phenylacetamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -5.338  -1.923   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.005  -1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.672  -1.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.338  -1.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.005   0.387   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.338   0.387   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.005  -1.923   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.330  -1.155   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.005  -3.464   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.002   1.157   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.002   2.698   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.333   0.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.669   1.157   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.005   0.387   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.338   1.157   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.338   2.696   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.005   3.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.669   2.696   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3    6    7                                                  
CONECT    5    2                                                            
CONECT    6    4   10                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Value	Source
N-Phenylacetylaspartate	Generator

Chemical Formula

C₁₂H₁₃NO₅

Average Mass

251.2380 Da

Monoisotopic Mass

251.07937 Da

IUPAC Name

2-(2-phenylacetamido)butanedioic acid

Traditional Name

2-(2-phenylacetamido)butanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)

InChI Key

SVFKZPQPMMZHLZ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Phenylacetamide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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	0.43	ChemAxon
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.7 m³·mol⁻¹	ChemAxon
Polarizability	24.2 Å³	ChemAxon
Number of Rings	1	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N-Phenylacetylaspartic acid (NP0335903)

MOL for NP0335903 (N-Phenylacetylaspartic acid)

3D MOL for NP0335903 (N-Phenylacetylaspartic acid)

3D SDF for NP0335903 (N-Phenylacetylaspartic acid)

3D-SDF for NP0335903 (N-Phenylacetylaspartic acid)

PDB for NP0335903 (N-Phenylacetylaspartic acid)

3D PDB for NP0335903 (N-Phenylacetylaspartic acid)

SMILES for NP0335903 (N-Phenylacetylaspartic acid)

INCHI for NP0335903 (N-Phenylacetylaspartic acid)

Structure for NP0335903 (N-Phenylacetylaspartic acid)

3D Structure for NP0335903 (N-Phenylacetylaspartic acid)