4-(Methylsulfanyl)-2-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid - ≥95% , CAS No.55652-31-8

CAS: 55652-31-8 Cat. No.: M1016162 Molecular Weight: 343.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C(=O)NC(CCSC)C(=O)O
• IUPAC Name: 4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
• InChIKey: FKXYMQMLJGBMRQ-UHFFFAOYSA-N
• INCHI: 1S/C15H21NO6S/c1-20-11-7-9(8-12(21-2)13(11)22-3)14(17)16-10(15(18)19)5-6-23-4/h7-8,10H,5-6H2,1-4H3,(H,16,17)(H,18,19)
• Molecular Weight: 343.400

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 Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Thia fatty acids Alkyl aryl ethers Secondary carboxylic acid amides Sulfenyl compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• 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 - Phenoxy compound - Anisole - Phenol ether - Benzoyl - Methoxybenzene - Thia fatty acid - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Secondary carboxylic acid amide - Carboxamide group - Dialkylthioether - Sulfenyl compound - Thioether - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic nitrogen 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: 343.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 343.109 Da
• Monoisotopic Mass: 343.109 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 380.000
• 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