N-Benzoyl-L-phenylalanine 2-naphthalenyl ester , CAS No.989347

CAS: 989347 Cat. No.: N928152 Molecular Weight: 395.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C[C@@H](C(=O)OC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4
• IUPAC Name: naphthalen-2-yl (2S)-2-benzamido-3-phenylpropanoate
• InChIKey: NPPKNSHRAVHLHD-DEOSSOPVSA-N
• INCHI: 1S/C26H21NO3/c28-25(21-12-5-2-6-13-21)27-24(17-19-9-3-1-4-10-19)26(29)30-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,28)/t24-/m0/s1
• Molecular Weight: 395.400

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: N-acyl-alpha amino acids and derivatives Hippuric acids and derivatives Alpha amino acid esters Naphthalenes Amphetamines and derivatives Benzoyl derivatives Fatty acid esters Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Amphetamine or derivatives - Naphthalene - Benzamide - Benzoic acid or derivatives - Benzoyl - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organopnictogen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic 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: 395.400 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 395.152 Da
• Monoisotopic Mass: 395.152 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 565.000
• 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