Boc-3-methyl-D-beta-homophenylalanine - ≥98% , CAS No.269398-83-6

CAS: 269398-83-6 Cat. No.: B355878 Peso molecular: 293.37 PubChem CID: 7009750

GRADE & PURITY ≥98%

Synonyms

Boc-3-methyl-D-β-homophenylalanine

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Boc-3-methyl-D-β-homophenylalanine

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504764507
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764507
• Sonrisas canónicas: CC1=CC(=CC=C1)CC(CC(=O)O)NC(=O)OC(C)(C)C
• IUPAC Name: (3R)-4-(3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• InChIKey: JTZSMOJWZPUZGN-CYBMUJFWSA-N
• INCHI: 1S/C16H23NO4/c1-11-6-5-7-12(8-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1
• Isómeros SMILES: CC1=CC(=CC=C1)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C
• PubChem CID: 7009750
• Peso molecular: 293.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Toluenes Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Amphetamine or derivatives - Toluene - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 96-102° C
• Peso molecular: 293.360 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 293.163 Da
• Monoisotopic Mass: 293.163 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 362.000
• 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