N-(4-Nitrophenyl)-L-alpha-asparagine , CAS No.22155-82-4

CAS: 22155-82-4 Cat. No.: N1028126 Molecular Weight: 253.210

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=O)[C@H](CC(=O)O)N)[N+](=O)[O-]
• IUPAC Name: (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
• InChIKey: JPSVAMXHSUXSEY-QMMMGPOBSA-N
• INCHI: 1S/C10H11N3O5/c11-8(5-9(14)15)10(16)12-6-1-3-7(4-2-6)13(17)18/h1-4,8H,5,11H2,(H,12,16)(H,14,15)/t8-/m0/s1
• Molecular Weight: 253.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: Alpha amino acid amides Anilides Nitrobenzenes N-arylamides Nitroaromatic compounds Fatty amides Secondary carboxylic acid amides Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic salts Organic zwitterions Hydrocarbon derivatives Monoalkylamines Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid amide - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Benzenoid - Amino acid - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Carboxylic acid - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Organic salt - Amine - Organic zwitterion - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 253.210 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 253.07 Da
• Monoisotopic Mass: 253.07 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 333.000
• 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