(S)-Benzyl 1-amino-3-phenylpropan-2-ylcarbamate - ≥95% , CAS No.167298-42-2

CAS: 167298-42-2 Cat. No.: S1293663 Molecular Weight: 284.35 PubChem CID: 15030820

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(CN)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate
• InChIKey: RFHWUYIUCANZPA-INIZCTEOSA-N
• INCHI: 1S/C17H20N2O2/c18-12-16(11-14-7-3-1-4-8-14)19-17(20)21-13-15-9-5-2-6-10-15/h1-10,16H,11-13,18H2,(H,19,20)/t16-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](CN)NC(=O)OCC2=CC=CC=C2
• PubChem CID: 15030820
• Molecular Weight: 284.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Benzyloxycarbonyls Aralkylamines Carbamate esters Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Amphetamine or derivatives - Aralkylamine - Carbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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: 284.350 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 284.152 Da
• Monoisotopic Mass: 284.152 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 297.000
• 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