(2R,4S)-4-amino-5-biphenyl-4-yl-2-methylpentanoic acid hydrochloride , CAS No.1038924-71-8

CAS: 1038924-71-8 Cat. No.: R942866 Molecular Weight: 283.363646 PubChem CID: 25017084

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)N)C(=O)O.Cl
• IUPAC Name: (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;hydrochloride
• InChIKey: YDSBMWIJMJQNKE-YNDBEVAQSA-N
• INCHI: 1S/C18H21NO2.ClH/c1-13(18(20)21)11-17(19)12-14-7-9-16(10-8-14)15-5-3-2-4-6-15;/h2-10,13,17H,11-12,19H2,1H3,(H,20,21);1H/t13-,17+;/m1./s1
• Isomeric SMILES: C[C@H](C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)N)C(=O)O.Cl
• PubChem CID: 25017084
• Molecular Weight: 283.363646

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Gamma amino acids and derivatives Amphetamines and derivatives Medium-chain fatty acids Methyl-branched fatty acids Aralkylamines Amino fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Gamma amino acid or derivatives - Amphetamine or derivatives - Medium-chain fatty acid - Amino fatty acid - Branched fatty acid - Methyl-branched fatty acid - Aralkylamine - Fatty acyl - Fatty acid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Primary aliphatic amine - Hydrocarbon derivative - Amine - Hydrochloride - Carbonyl group - Primary amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 319.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 319.134 Da
• Monoisotopic Mass: 319.134 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 317.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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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