2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-(1H-imidazol-4-yl)propanoic acid , CAS No.5959-79-5

CAS: 5959-79-5 Cat. No.: D1067142 Molecular Weight: 285.26 EC Number: 192-239-3 PubChem CID: 261550

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC3=CN=CN3)C(=O)O
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-3-(1H-imidazol-5-yl)propanoic acid
• InChIKey: CTUUVOUXZNQMSU-UHFFFAOYSA-N
• INCHI: 1S/C14H11N3O4/c18-12-9-3-1-2-4-10(9)13(19)17(12)11(14(20)21)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,20,21)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC3=CN=CN3)C(=O)O
• PubChem CID: 261550
• Molecular Weight: 285.26

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 Histidine 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: Histidine and derivatives
• Alternative Parents: Phthalimides Isoindoles Imidazolyl carboxylic acids and derivatives N-substituted carboxylic acid imides Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Histidine or derivatives - Phthalimide - Isoindolone - Isoindole or derivatives - Isoindole - Isoindoline - Imidazolyl carboxylic acid derivative - Carboxylic acid imide, n-substituted - Benzenoid - Azole - Carboxylic acid imide - Imidazole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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: 285.250 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 285.075 Da
• Monoisotopic Mass: 285.075 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 443.000
• 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