N-(2-benzoylphenyl)tyrosine methyl ester , CAS No.196810-09-0

CAS: 196810-09-0 Cat. No.: N961670 Molecular Weight: 375.43 PubChem CID: 10667178

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C(CC1=CC=C(C=C1)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate
• InChIKey: NORMSRFGHVKNJL-NRFANRHFSA-N
• INCHI: 1S/C23H21NO4/c1-28-23(27)21(15-16-11-13-18(25)14-12-16)24-20-10-6-5-9-19(20)22(26)17-7-3-2-4-8-17/h2-14,21,24-25H,15H2,1H3/t21-/m0/s1
• Isomeric SMILES: COC(=O)[C@H](CC1=CC=C(C=C1)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3
• PubChem CID: 10667178
• Molecular Weight: 375.43

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 Benzophenones Alpha amino acid esters Aryl-phenylketones Diphenylmethanes Amphetamines and derivatives Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Secondary alkylarylamines Fatty acid esters Methyl esters Vinylogous amides Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Benzophenone - Alpha-amino acid ester - Aryl-phenylketone - Diphenylmethane - Amphetamine or derivatives - Phenylalkylamine - Aniline or substituted anilines - Aryl ketone - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Aralkylamine - Phenol - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Vinylogous amide - Methyl ester - Carboxylic acid ester - Ketone - Secondary amine - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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: 375.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 375.147 Da
• Monoisotopic Mass: 375.147 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 509.000
• 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