N-(4-(Trifluoromethyl)benzoyl)-L-methionine methyl ester - ≥95% , CAS No.175202-25-2

CAS: 175202-25-2 Cat. No.: N1040338 Molecular Weight: 335.35 EC Number: 671-958-0 PubChem CID: 7021838

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C(CCSC)NC(=O)C1=CC=C(C=C1)C(F)(F)F
• IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoate
• InChIKey: JNLLBMUHOJPZON-NSHDSACASA-N
• INCHI: 1S/C14H16F3NO3S/c1-21-13(20)11(7-8-22-2)18-12(19)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)/t11-/m0/s1
• Isomeric SMILES: COC(=O)[C@H](CCSC)NC(=O)C1=CC=C(C=C1)C(F)(F)F
• PubChem CID: 7021838
• Molecular Weight: 335.35

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: Alpha amino acid esters Hippuric acids and derivatives N-acyl-alpha amino acids and derivatives Trifluoromethylbenzenes Benzoyl derivatives Fatty acid esters Methyl esters Secondary carboxylic acid amides Sulfenyl compounds Dialkylthioethers Monocarboxylic acids and derivatives Organofluorides Alkyl fluorides Carbonyl compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methionine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Thioether - Sulfenyl compound - Monocarboxylic acid or derivatives - Dialkylthioether - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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

• Melt Point(°C): 94-96
• Molecular Weight: 335.340 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 335.08 Da
• Monoisotopic Mass: 335.08 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 382.000
• 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