2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)succinic acid , CAS No.26577-34-4

CAS: 26577-34-4 Cat. No.: O951537 Molecular Weight: 249.220

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2C(=O)N1C(CC(=O)O)C(=O)O
• IUPAC Name: 2-(3-oxo-1H-isoindol-2-yl)butanedioic acid
• InChIKey: ARQVQTROBUYMIT-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO5/c14-10(15)5-9(12(17)18)13-6-7-3-1-2-4-8(7)11(13)16/h1-4,9H,5-6H2,(H,14,15)(H,17,18)
• Molecular Weight: 249.220

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: Isoindolones Isoindoles Dicarboxylic acids and derivatives Benzenoids Tertiary carboxylic acid amides Lactams Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aspartic acid or derivatives - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Dicarboxylic acid or derivatives - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid - Azacycle - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic 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: 249.220 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 249.064 Da
• Monoisotopic Mass: 249.064 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 381.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1