(S)-4-Nitro-homophenylalanine , CAS No.705919-70-6

CAS: 705919-70-6 Cat. No.: S962194 Molecular Weight: 224.210

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC[C@@H](C(=O)O)N)[N+](=O)[O-]
• IUPAC Name: (2S)-2-amino-4-(4-nitrophenyl)butanoic acid
• InChIKey: YLRIJQHXHLYYBA-VIFPVBQESA-N
• INCHI: 1S/C10H12N2O4/c11-9(10(13)14)6-3-7-1-4-8(5-2-7)12(15)16/h1-2,4-5,9H,3,6,11H2,(H,13,14)/t9-/m0/s1
• Molecular Weight: 224.210

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 Alpha amino acids
              • Level8 L-alpha-amino acids

• 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 - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Aralkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: L-alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Organic nitro compound - C-nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organic nitrogen compound - Organic salt - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon 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

Chemical and Physical Properties

• Molecular Weight: 224.210 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 224.08 Da
• Monoisotopic Mass: 224.08 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 256.000
• 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