2-[(2-Methylbenzoyl)amino]-4-(methylthio)butanoic acid , CAS No.65054-80-0

CAS: 65054-80-0 Cat. No.: M1230807 Molecular Weight: 267.35

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C(=O)NC(CCSC)C(=O)O
• IUPAC Name: 2-[(2-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
• InChIKey: FHRIVDXDDZJHQI-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO3S/c1-9-5-3-4-6-10(9)12(15)14-11(13(16)17)7-8-18-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)
• Molecular Weight: 267.35

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 Methionine 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: Methionine and derivatives
• Alternative Parents: N-acyl-alpha amino acids Hippuric acids o-Toluamides Benzoyl derivatives Thia fatty acids Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methionine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Hippuric acid or derivatives - Benzamide - Benzoic acid or derivatives - O-toluamide - Toluamide - Benzoyl - Toluene - Thia fatty acid - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Secondary carboxylic acid amide - Carboxamide group - Dialkylthioether - Carboxylic acid - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine 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: 267.350 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 267.093 Da
• Monoisotopic Mass: 267.093 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 296.000
• 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