(R)-tert-Butyl 3-amino-4-phenylbutanoate hydrochloride - ≥95% , CAS No.422324-39-8

CAS: 422324-39-8 Cat. No.: R1271683 Peso molecular: 271.78 PubChem CID: 92132813

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)CC(CC1=CC=CC=C1)N.Cl
• IUPAC Name: tert-butyl (3R)-3-amino-4-phenylbutanoate;hydrochloride
• InChIKey: GAVMYEROWDCTEQ-UTONKHPSSA-N
• INCHI: 1S/C14H21NO2.ClH/c1-14(2,3)17-13(16)10-12(15)9-11-7-5-4-6-8-11;/h4-8,12H,9-10,15H2,1-3H3;1H/t12-;/m1./s1
• Isómeros SMILES: CC(C)(C)OC(=O)C[C@@H](CC1=CC=CC=C1)N.Cl
• PubChem CID: 92132813
• Peso molecular: 271.78

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 Beta amino acids 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Amphetamines and derivatives Fatty acid esters Aralkylamines Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Amphetamine or derivatives - Fatty acid ester - Aralkylamine - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Amine - Organooxygen compound - Organonitrogen compound - Primary amine - Primary aliphatic amine - Hydrochloride - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 271.780 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 271.134 Da
• Monoisotopic Mass: 271.134 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 239.000
• 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: 2

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