3,5-Dinitrotyrosine , CAS No.18386-16-8

CAS: 18386-16-8 Cat. No.: D1060422 Molecular Weight: 271.19 PubChem CID: 65265

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(C(=O)O)N
• IUPAC Name: 2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid
• InChIKey: SAZOSDSFLRXREA-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)
• Isomeric SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(C(=O)O)N
• PubChem CID: 65265
• Molecular Weight: 271.19

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 Tyrosine 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: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Dinitrophenols Phenylpropanoic acids Alpha amino acids Amphetamines and derivatives Nitrobenzenes Nitroaromatic compounds Aralkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Organic zwitterions Carbonyl compounds Organic oxides Hydrocarbon derivatives Monoalkylamines Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Dinitrophenol - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - Nitrophenol - Nitrobenzene - Nitroaromatic compound - Phenol - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Organic nitro compound - C-nitro compound - Organic oxoazanium - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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: 271.180 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 271.044 Da
• Monoisotopic Mass: 271.044 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1