(S)-N-(1-aMino-1-oxobutan-2-yl)-4-chlorobutanaMide - Moligand™,≥95% , CAS No.102767-31-7

CAS: 102767-31-7 Cat. No.: N770733 Peso molecular: 206.67 Beilstein Registry Number: 13476773 Número EC: 808-734-0 PubChem CID: 29938341

GRADE & PURITY Moligand™, ≥95%

Synonyms

(S)-N-(1-Amino-1-oxobutan-2-yl)-4-chlorobutanamide

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(S)-N-(1-Amino-1-oxobutan-2-yl)-4-chlorobutanamide

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Moligand™

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCC(C(=O)N)NC(=O)CCCCl
• IUPAC Name: (2S)-2-(4-chlorobutanoylamino)butanamide
• InChIKey: QBJNYRYTZPBHFT-LURJTMIESA-N
• INCHI: 1S/C8H15ClN2O2/c1-2-6(8(10)13)11-7(12)4-3-5-9/h6H,2-5H2,1H3,(H2,10,13)(H,11,12)/t6-/m0/s1
• Isómeros SMILES: CC[C@@H](C(=O)N)NC(=O)CCCCl
• PubChem CID: 29938341
• Peso molecular: 206.67
• Beilstein: 13476773

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 N-acyl-alpha amino acids 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: N-acyl-alpha amino acids and derivatives
• Alternative Parents: N-acyl amines Secondary carboxylic acid amides Primary carboxylic acid amides Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Carboxamide group - Primary carboxylic acid amide - Secondary carboxylic acid amide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl chloride - Alkyl halide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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: 206.670 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 206.082 Da
• Monoisotopic Mass: 206.082 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 185.000
• 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