benzyl N-[1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate , CAS No.2974355

CAS: 2974355 Cat. No.: B956437 Molecular Weight: 338.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC1NC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl N-[1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
• InChIKey: UCVHXIIKDUTUNK-UHFFFAOYSA-N
• INCHI: 1S/C20H22N2O3/c23-19(21-17-11-12-17)18(13-15-7-3-1-4-8-15)22-20(24)25-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)(H,22,24)
• Molecular Weight: 338.400

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: Alpha amino acid amides Benzyloxycarbonyls Amphetamines and derivatives Fatty amides Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Benzyloxycarbonyl - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - Carbamic acid ester - Carboxamide group - Secondary carboxylic acid amide - Carbonic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic 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: 338.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 338.163 Da
• Monoisotopic Mass: 338.163 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 438.000
• 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