(S)-Ethyl 3-(4-bromophenyl)-2-(2,6-dichlorobenzamido)propanoate - ≥95% , CAS No.232276-01-6

CAS: 232276-01-6 Cat. No.: S1267956 Peso molecular: 445.1

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)[C@H](CC1=CC=C(C=C1)Br)NC(=O)C2=C(C=CC=C2Cl)Cl
• IUPAC Name: ethyl (2S)-3-(4-bromophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
• InChIKey: NEAGYRGZNJWPLE-HNNXBMFYSA-N
• INCHI: 1S/C18H16BrCl2NO3/c1-2-25-18(24)15(10-11-6-8-12(19)9-7-11)22-17(23)16-13(20)4-3-5-14(16)21/h3-9,15H,2,10H2,1H3,(H,22,23)/t15-/m0/s1
• Peso molecular: 445.1

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: Alpha amino acid esters Hippuric acids and derivatives N-acyl-alpha amino acids and derivatives 2-halobenzoic acids and derivatives Amphetamines and derivatives Benzoyl derivatives Dichlorobenzenes Fatty acid esters Bromobenzenes Aryl chlorides Aryl bromides Vinylogous halides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Organic oxides Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Amphetamine or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Bromobenzene - Halobenzene - Fatty acid ester - Chlorobenzene - Benzenoid - Aryl bromide - Aryl chloride - Aryl halide - Fatty acyl - Monocyclic benzene moiety - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organopnictogen compound - Organohalogen compound - Organobromide - Organochloride - Organonitrogen compound - Organic oxygen compound - 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: 445.100 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 442.969 Da
• Monoisotopic Mass: 442.969 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 448.000
• 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