N-(4-Nitrophenyl)-D-alanine - ≥95% , CAS No.791850-21-0

CAS: 791850-21-0 Cat. No.: N1058846 Número EC: 809-559-2 PubChem CID: 20848020

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(C(=O)O)NC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: (2R)-2-(4-nitroanilino)propanoic acid
• InChIKey: IABGQMFXJVXIMY-ZCFIWIBFSA-N
• INCHI: 1S/C9H10N2O4/c1-6(9(12)13)10-7-2-4-8(5-3-7)11(14)15/h2-6,10H,1H3,(H,12,13)/t6-/m1/s1
• Isómeros SMILES: C[C@H](C(=O)O)NC1=CC=C(C=C1)[N+](=O)[O-]
• CAS alternativo: 791850-21-0
• PubChem CID: 20848020

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 Alanine 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: Alanine and derivatives
• Alternative Parents: D-alpha-amino acids Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines Amino acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alanine or derivatives - Alpha-amino acid - D-alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Amino acid - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic zwitterion - Organic salt - Carbonyl group - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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: 210.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 210.064 Da
• Monoisotopic Mass: 210.064 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 243.000
• 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