3-Chloro-D-tyrosine , CAS No.162599-96-4

CAS: 162599-96-4 Cat. No.: C1050493 PubChem CID: 10632475

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
• IUPAC Name: (2R)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid
• InChIKey: ACWBBAGYTKWBCD-SSDOTTSWSA-N
• INCHI: 1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1
• Isomeric SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)N)Cl)O
• PubChem CID: 10632475

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 Phenylpropanoic acids Amphetamines and derivatives D-alpha-amino acids O-chlorophenols Chlorobenzenes Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Monoalkylamines Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - D-alpha-amino acid - Amphetamine or derivatives - 2-halophenol - 2-chlorophenol - Aralkylamine - Phenol - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Primary aliphatic amine - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organohalogen compound - 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: 215.630 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 215.035 Da
• Monoisotopic Mass: 215.035 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• 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