3-(4-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid , CAS No.477858-45-0

CAS: 477858-45-0 Cat. No.: H1256593 Molecular Weight: 297.31 PubChem CID: 2768019

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2C(=O)N1C(CC3=CC=C(C=C3)O)C(=O)O
• IUPAC Name: 3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
• InChIKey: MDZYHGGIYATKJI-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO4/c19-13-7-5-11(6-8-13)9-15(17(21)22)18-10-12-3-1-2-4-14(12)16(18)20/h1-8,15,19H,9-10H2,(H,21,22)
• Isomeric SMILES: C1C2=CC=CC=C2C(=O)N1C(CC3=CC=C(C=C3)O)C(=O)O
• PubChem CID: 2768019
• Molecular Weight: 297.31

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 Tyrosine 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: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Indolyl carboxylic acids and derivatives Phenylpropanoic acids Amphetamines and derivatives Isoindolones Indoles Isoindoles 1-hydroxy-2-unsubstituted benzenoids Tertiary carboxylic acid amides Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Indolyl carboxylic acid derivative - 3-phenylpropanoic-acid - Amphetamine or derivatives - Isoindolone - Isoindole - Isoindole or derivatives - Isoindoline - Indole - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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: 297.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 297.1 Da
• Monoisotopic Mass: 297.1 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 430.000
• 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