2-(1,3-Dioxoisoindolin-2-yl)-5-oxo-5-(phenylamino)pentanoic acid , CAS No.275372

CAS: 275372 Cat. No.: D1032863 Molecular Weight: 352.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC(=O)CCC(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: 5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid
• InChIKey: MXPOTGPWCJELKP-UHFFFAOYSA-N
• INCHI: 1S/C19H16N2O5/c22-16(20-12-6-2-1-3-7-12)11-10-15(19(25)26)21-17(23)13-8-4-5-9-14(13)18(21)24/h1-9,15H,10-11H2,(H,20,22)(H,25,26)
• Molecular Weight: 352.300

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 Glutamine 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: Glutamine and derivatives
• Alternative Parents: Phthalimides Isoindoles Anilides N-arylamides N-substituted carboxylic acid imides Fatty amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Glutamine or derivatives - Phthalimide - Isoindolone - Isoindoline - Isoindole - Anilide - Isoindole or derivatives - N-arylamide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine 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: 352.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 352.106 Da
• Monoisotopic Mass: 352.106 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 560.000
• 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