N-Acetylhistidine, D- - ≥95% , CAS No.75983-68-5

CAS: 75983-68-5 Cat. No.: N1030088 Peso molecular: 197.19 PubChem CID: 787425

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: CC(=O)NC(CC1=CN=CN1)C(=O)O
• IUPAC Name: (2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoic acid
• InChIKey: KBOJOGQFRVVWBH-SSDOTTSWSA-N
• INCHI: 1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m1/s1
• Isómeros SMILES: CC(=O)N[C@H](CC1=CN=CN1)C(=O)O
• PubChem CID: 787425
• Peso molecular: 197.19

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 Histidine 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: Histidine and derivatives
• Alternative Parents: N-acyl-alpha amino acids Imidazolyl carboxylic acids and derivatives Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Imidazolyl carboxylic acid derivative - Azole - Imidazole - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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: 197.190 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 197.08 Da
• Monoisotopic Mass: 197.08 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 232.000
• 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