((4-Chloro-3-(trifluoromethyl)phenyl)sulfonyl)phenylalanine , CAS No.1008052-19-4

CAS: 1008052-19-4 Cat. No.: C1263197 PubChem CID: 3293557

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F
• IUPAC Name: 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
• InChIKey: FHMLDKPFAYXUSA-UHFFFAOYSA-N
• INCHI: 1S/C16H13ClF3NO4S/c17-13-7-6-11(9-12(13)16(18,19)20)26(24,25)21-14(15(22)23)8-10-4-2-1-3-5-10/h1-7,9,14,21H,8H2,(H,22,23)
• Isómeros SMILES: C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F
• PubChem CID: 3293557

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Trifluoromethylbenzenes Amphetamines and derivatives Benzenesulfonamides Benzenesulfonyl compounds Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Benzenesulfonamide - Trifluoromethylbenzene - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Aryl halide - Aryl chloride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

Propiedades químicas y físicas

• Peso molecular: 407.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 407.021 Da
• Monoisotopic Mass: 407.021 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 587.000
• 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