Chloroac-Asp-OH , CAS No.67036-33-3

CAS: 67036-33-3 Cat. No.: C1273364 Fórmula: C₆H₈ClNO₅ Peso molecular: 209.58

Storage

Room temperature

Shipped In

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Especificações

Condições de armazenamento de armazenamento

Room temperature

Enviado em

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Nomes e identificadores

Sorrisos canónicos

C([C@@H](C(=O)O)NC(=O)CCl)C(=O)O

IUPAC Name

(2S)-2-[(2-chloroacetyl)amino]butanedioic acid

InChIKey

COXKWXFZCRVVQB-VKHMYHEASA-N

INCHI

1S/C6H8ClNO5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1

Peso molecular

209.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Aspartic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Aspartic acid and derivatives
• Alternative Parents: N-acyl-L-alpha-amino acids Halogenated fatty acids Dicarboxylic acids and derivatives Chloroacetamides Secondary carboxylic acid amides Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aspartic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Halogenated fatty acid - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Alkyl chloride - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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

Propriedades químicas e físicas

• Peso molecular: 209.580 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 209.009 Da
• Monoisotopic Mass: 209.009 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 229.000
• 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