(S)-(+)-2-Amino-4-bromobutyric acid methyl ester , CAS No.101650-17-3

CAS: 101650-17-3 Cat. No.: S1334432 Peso molecular: 196.04 Número EC: 813-886-6

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)[C@H](CCBr)N
• IUPAC Name: methyl (2S)-2-amino-4-bromobutanoate
• InChIKey: HKPGHQPOZUTBJI-BYPYZUCNSA-N
• INCHI: 1S/C5H10BrNO2/c1-9-5(8)4(7)2-3-6/h4H,2-3,7H2,1H3/t4-/m0/s1
• Peso molecular: 196.04

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Fatty acid esters Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organobromides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Fatty acid ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Alkyl bromide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 196.040 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 194.989 Da
• Monoisotopic Mass: 194.989 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 97.000
• 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