(R)-2-Amino-3-(2,4-dinitrophenyl)propanoic acid - ≥98% , CAS No.1217849-53-0

CAS: 1217849-53-0 Cat. No.: R1310103 EC Number: 807-271-1 PubChem CID: 40787457

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(C(=O)O)N
• IUPAC Name: (2R)-2-amino-3-(2,4-dinitrophenyl)propanoic acid
• InChIKey: LLVUHQYJZJUDAM-SSDOTTSWSA-N
• INCHI: 1S/C9H9N3O6/c10-7(9(13)14)3-5-1-2-6(11(15)16)4-8(5)12(17)18/h1-2,4,7H,3,10H2,(H,13,14)/t7-/m1/s1
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C[C@H](C(=O)O)N
• Alternate CAS: 1217849-53-0
• PubChem CID: 40787457

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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Amphetamines and derivatives D-alpha-amino acids Nitrobenzenes Nitroaromatic compounds Aralkylamines Quaternary ammonium salts Carboxylic acid salts Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic zwitterions Hydrocarbon derivatives Monoalkylamines Organic salts Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - D-alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Carboxylic acid salt - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic zwitterion - Hydrocarbon derivative - Amine - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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: 255.180 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 255.049 Da
• Monoisotopic Mass: 255.049 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 349.000
• 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