N-Benzoyl-DL-phenylalanine 2-Naphthyl Ester [for Determination of Chymotrypsin] - ≥98%(HPLC) , CAS No.15873-25-3

CAS: 15873-25-3 Cat. No.: N159875 Molecular Weight: 395.46

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-Benzoyl-DL-phenylalanine 2-Naphthyl Ester | Bz-DL-Phe-beta-naphthyl ester | N-BENZOYL-DL-PHENYLALANINE 2-NAPHTHYL ESTER [FOR DETERMINATION OF CHYMOTRYPSIN] | AS-46864 | DTXSID30943895 | naphthalen-2-yl 2-benzamido-3-phenylpropanoate | 2-naphthyl 2-(benz

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N-Benzoyl-DL-phenylalanine 2-Naphthyl Ester | Bz-DL-Phe-beta-naphthyl ester | N-BENZOYL-DL-PHENYLALANINE 2-NAPHTHYL ESTER [FOR DETERMINATION OF CHYMOTRYPSIN] | AS-46864 | DTXSID30943895 | naphthalen-2-yl 2-benzamido-3-phenylpropanoate | 2-naphthyl 2-(benz

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)OC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4
• IUPAC Name: naphthalen-2-yl 2-benzamido-3-phenylpropanoate
• InChIKey: NPPKNSHRAVHLHD-UHFFFAOYSA-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)
• Isomeric SMILES: C1=CC=C(C=C1)CC(C(=O)OC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4
• Molecular Weight: 395.46
• Reaxy-Rn: 3169644
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3169644&ln=

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 - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid ester - Naphthalene - Amphetamine or derivatives - Benzoic acid or derivatives - Benzamide - Benzoyl - Fatty acid ester - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Melt Point(°C): 158 °C
• 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: 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