ST089557 , CAS No.24451-08-9

CAS: 24451-08-9 Cat. No.: S1002130 分子式: C₁₇H₁₇NO₄ 分子量: 299.320

Storage

Room temperature

仕様

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

CCOC(=O)C(=O)NC1=CC=C(C=C1)OCC2=CC=CC=C2

IUPAC Name

ethyl 2-oxo-2-(4-phenylmethoxyanilino)acetate

InChIKey

WQLOVSVPJGCCIM-UHFFFAOYSA-N

INCHI

1S/C17H17NO4/c1-2-21-17(20)16(19)18-14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,18,19)

分子量

299.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Anilides Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Anilide - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

化学的性質と物理的性質

• 分子量: 299.320 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 299.116 Da
• Monoisotopic Mass: 299.116 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 358.000
• 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