N-[2-(Ethylsulfanyl)pyridine-3-carbonyl]methionine - ≥97% , CAS No.175201-66-8

CAS: 175201-66-8 Cat. No.: N1018513 Molecular Weight: 314.43 PubChem CID: 2778535

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCSC1=C(C=CC=N1)C(=O)NC(CCSC)C(=O)O
• IUPAC Name: 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
• InChIKey: ZWPMMGBFRCEMNH-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O3S2/c1-3-20-12-9(5-4-7-14-12)11(16)15-10(13(17)18)6-8-19-2/h4-5,7,10H,3,6,8H2,1-2H3,(H,15,16)(H,17,18)
• Isomeric SMILES: CCSC1=C(C=CC=N1)C(=O)NC(CCSC)C(=O)O
• PubChem CID: 2778535
• Molecular Weight: 314.43

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 Nicotinamides Thia fatty acids Alkylarylthioethers Vinylogous thioesters Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methionine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Nicotinamide - Pyridine carboxylic acid or derivatives - Aryl thioether - Alkylarylthioether - Thia fatty acid - Pyridine - Vinylogous thioester - Fatty acyl - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Dialkylthioether - Thioether - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic 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: 314.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 314.076 Da
• Monoisotopic Mass: 314.076 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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