N-(2-Hydroxybenzoyl)-L-aspartic acid , CAS No.56145-94-9

CAS: 56145-94-9 Cat. No.: N961055 Molecular Weight: 253.210 EC Number: 660-349-5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)O
• IUPAC Name: (2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
• InChIKey: JMJWCANHASMNST-ZETCQYMHSA-N
• INCHI: 1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18)/t7-/m0/s1
• Molecular Weight: 253.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Aspartic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Aspartic acid and derivatives
• Alternative Parents: N-acyl-alpha amino acids Hippuric acids Salicylamides Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Secondary carboxylic acid amides Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aspartic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Hippuric acid - Hippuric acid or derivatives - Salicylamide - Salicylic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 253.210 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 253.059 Da
• Monoisotopic Mass: 253.059 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 342.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1