4-{[2-(Ethoxycarbonyl)phenyl]amino}-4-oxobutanoic acid , CAS No.120572-38-5

CAS: 120572-38-5 Cat. No.: E1265305 Molecular Weight: 265.26

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC=CC=C1NC(=O)CCC(=O)O
• IUPAC Name: 4-(2-ethoxycarbonylanilino)-4-oxobutanoic acid
• InChIKey: BFCLWLHNVORHDC-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO5/c1-2-19-13(18)9-5-3-4-6-10(9)14-11(15)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,17)
• Molecular Weight: 265.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Benzoic acid esters Anilides N-arylamides Benzoyl derivatives Fatty amides Dicarboxylic acids and derivatives Vinylogous amides Secondary carboxylic acid amides Carboxylic acid esters Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Benzoate ester - Anilide - Benzoyl - N-arylamide - Dicarboxylic acid or derivatives - Fatty acyl - Fatty amide - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 265.260 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 265.095 Da
• Monoisotopic Mass: 265.095 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 342.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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