(S)-2-Benzamido-4-methoxy-4-oxobutanoic acid - ≥98% , CAS No.39741-26-9

CAS: 39741-26-9 Cat. No.: S1274049 Molecular Weight: 251.23 PubChem CID: 10901088

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)CC(C(=O)O)NC(=O)C1=CC=CC=C1
• IUPAC Name: (2S)-2-benzamido-4-methoxy-4-oxobutanoic acid
• InChIKey: GYTMPGSCDGAMQQ-VIFPVBQESA-N
• INCHI: 1S/C12H13NO5/c1-18-10(14)7-9(12(16)17)13-11(15)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
• Isomeric SMILES: COC(=O)C[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1
• PubChem CID: 10901088
• Molecular Weight: 251.23

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 Aspartic acid 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: Aspartic acid and derivatives
• Alternative Parents: N-acyl-alpha amino acids Hippuric acids Benzoyl derivatives Fatty acid methyl esters Dicarboxylic acids and derivatives Methyl esters Secondary carboxylic acid amides Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aspartic acid or derivatives - Hippuric acid or derivatives - Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Fatty acid ester - Fatty acid methyl ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Dicarboxylic acid or derivatives - Methyl ester - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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: 251.230 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 251.079 Da
• Monoisotopic Mass: 251.079 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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