N-Chloroacetyl-L-leucine - ≥99%(T) , CAS No.688-12-0

CAS: 688-12-0 Cat. No.: N159155 Peso molecular: 207.65 Número EC: 211-700-2

GRADE & PURITY ≥99%(T)

Synonyms

D89197 | (2S)-2-[(chloroacetyl)amino]-4-methylpentanoic acid | Chloracetyl-l-leucin | VDUNMYRYEYROFL-LURJTMIESA-N | N-Chloroacetyl-L-leucine | Z235342013 | BS-44098 | (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid | UPCMLD0ENAT5791219:001 | (S)-2-(

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

D89197 | (2S)-2-[(chloroacetyl)amino]-4-methylpentanoic acid | Chloracetyl-l-leucin | VDUNMYRYEYROFL-LURJTMIESA-N | N-Chloroacetyl-L-leucine | Z235342013 | BS-44098 | (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid | UPCMLD0ENAT5791219:001 | (S)-2-(

Especificaciones y pureza

≥99%(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%(T)

Nombres e identificadores

• Sonrisas canónicas: CC(C)CC(C(=O)O)NC(=O)CCl
• IUPAC Name: (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
• InChIKey: VDUNMYRYEYROFL-LURJTMIESA-N
• INCHI: 1S/C8H14ClNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
• Isómeros SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)CCl
• Peso molecular: 207.65
• Reaxy-Rn: 1726297
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1726297&ln=

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 Leucine 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: Leucine and derivatives
• Alternative Parents: N-acyl-L-alpha-amino acids Methyl-branched fatty acids Halogenated fatty acids Chloroacetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Leucine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Branched fatty acid - Halogenated fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl chloride - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Organonitrogen compound - Organooxygen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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

• Rotación específica [α]: -15.5° (C=2,EtOH)
• Punto de fusión (°C): 134 °C
• Peso molecular: 207.650 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 207.066 Da
• Monoisotopic Mass: 207.066 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 194.000
• 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