Benzoyl-L-alanine beta-naphthylamide - ≥98% , CAS No.201988-47-8

CAS: 201988-47-8 Cat. No.: B1330711 EC Number: 686-450-4 PubChem CID: 7019904

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C(=O)NC1=CC2=CC=CC=C2C=C1)NC(=O)C3=CC=CC=C3
• IUPAC Name: N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide
• InChIKey: RSVUNQQWZZPHKB-AWEZNQCLSA-N
• INCHI: 1S/C20H18N2O2/c1-14(21-20(24)16-8-3-2-4-9-16)19(23)22-18-12-11-15-7-5-6-10-17(15)13-18/h2-14H,1H3,(H,21,24)(H,22,23)/t14-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)NC(=O)C3=CC=CC=C3
• Alternate CAS: 201988-47-8
• PubChem CID: 7019904

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Naphthalenes N-arylamides Benzoyl derivatives Secondary carboxylic acid amides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Naphthalene - Benzoyl - N-arylamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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: 318.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 318.137 Da
• Monoisotopic Mass: 318.137 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 445.000
• 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