(2S,3S)-3-acetamido-2-hydroxy-4-oxo-4-phenylbutanoic acid , CAS No.87081-54-7

CAS: 87081-54-7 Cat. No.: S947761 Peso molecular: 251.230

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)N[C@@H]([C@@H](C(=O)O)O)C(=O)C1=CC=CC=C1
• IUPAC Name: (2S,3S)-3-acetamido-2-hydroxy-4-oxo-4-phenylbutanoic acid
• InChIKey: JRVRHJSMHHKUKE-KOLCDFICSA-N
• INCHI: 1S/C12H13NO5/c1-7(14)13-9(11(16)12(17)18)10(15)8-5-3-2-4-6-8/h2-6,9,11,16H,1H3,(H,13,14)(H,17,18)/t9-,11+/m1/s1
• Peso molecular: 251.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Beta amino acids and derivatives Butyrophenones Aryl alkyl ketones Benzoyl derivatives Gamma-keto acids and derivatives Beta-hydroxy ketones Alpha hydroxy acids and derivatives Monosaccharides Acetamides Secondary alcohols Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Beta amino acid or derivatives - Butyrophenone - Benzoyl - Gamma-keto acid - Aryl alkyl ketone - Alpha-hydroxy acid - Monocyclic benzene moiety - Beta-hydroxy ketone - Hydroxy acid - Keto acid - Monosaccharide - Benzenoid - Acetamide - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 251.230 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 251.079 Da
• Monoisotopic Mass: 251.079 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 335.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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