ethyl 2-acetamido-3-oxobutanoate - ≥97% , CAS No.5431-93-6

CAS: 5431-93-6 Cat. No.: E696474 EC Number: 837-214-6 PubChem CID: 224840

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C(=O)C)NC(=O)C
• IUPAC Name: ethyl 2-acetamido-3-oxobutanoate
• InChIKey: YUXXFBQECDBUIB-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO4/c1-4-13-8(12)7(5(2)10)9-6(3)11/h7H,4H2,1-3H3,(H,9,11)
• Isomeric SMILES: CCOC(=O)C(C(=O)C)NC(=O)C
• Alternate CAS: 5431-93-6
• PubChem CID: 224840
• NSC Number: 13664

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 N-acyl-alpha amino acids 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: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Fatty acid esters Beta-keto acids and derivatives 1,3-dicarbonyl compounds Acetamides Secondary carboxylic acid amides Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Beta-keto acid - Fatty acid ester - Keto acid - Fatty acyl - 1,3-dicarbonyl compound - Acetamide - Carboxamide group - Carboxylic acid ester - Ketone - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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: 187.190 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 187.084 Da
• Monoisotopic Mass: 187.084 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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