4-(Methylsulfanyl)-2-(2-phenylethenesulfonamido)butanoic acid - ≥95% , CAS No.1008200-40-5

CAS: 1008200-40-5 Cat. No.: M956705 Molecular Weight: 315.4 PubChem CID: 5813897

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSCCC(C(=O)O)NS(=O)(=O)C=CC1=CC=CC=C1
• IUPAC Name: 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid
• InChIKey: SCFAIJDLVZQJNW-CSKARUKUSA-N
• INCHI: 1S/C13H17NO4S2/c1-19-9-7-12(13(15)16)14-20(17,18)10-8-11-5-3-2-4-6-11/h2-6,8,10,12,14H,7,9H2,1H3,(H,15,16)/b10-8+
• Isomeric SMILES: CSCCC(C(=O)O)NS(=O)(=O)/C=C/C1=CC=CC=C1
• PubChem CID: 5813897
• Molecular Weight: 315.4

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: Styrenes Thia fatty acids Organosulfonamides Organic sulfonamides Aminosulfonyl compounds 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 - Styrene - Thia fatty acid - Monocyclic benzene moiety - Organic sulfonic acid amide - Fatty acyl - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxylic acid - Monocarboxylic acid or derivatives - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen 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: 315.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 315.06 Da
• Monoisotopic Mass: 315.06 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 422.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1