(R)-Benzyl (1-amino-1-oxo-3-phenylpropan-2-yl)carbamate - ≥97% , CAS No.5241-56-5

CAS: 5241-56-5 Cat. No.: B734695 Peso molecular: 298.342 PubChem CID: 68077307

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CC(C(=O)N)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
• InChIKey: HHBOFAIEPRHUSR-OAHLLOKOSA-N
• INCHI: 1S/C17H18N2O3/c18-16(20)15(11-13-7-3-1-4-8-13)19-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,18,20)(H,19,21)/t15-/m1/s1
• Isómeros SMILES: C1=CC=C(C=C1)C[C@H](C(=O)N)NC(=O)OCC2=CC=CC=C2
• PubChem CID: 68077307
• Peso molecular: 298.342

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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: Benzyloxycarbonyls Amphetamines and derivatives Fatty amides Carbamate esters Primary 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 - Amphetamine or derivatives - Benzyloxycarbonyl - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Carbamic acid ester - Carboxamide group - Carbonic acid derivative - Primary carboxylic acid amide - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 298.340 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 298.132 Da
• Monoisotopic Mass: 298.132 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 361.000
• 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