(4S)-4-Benzyl-L-glutamic acid - ≥95% , CAS No.129446-71-5

CAS: 129446-71-5 Cat. No.: S1355567 Molecular Weight: 237.25

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)C[C@@H](C[C@@H](C(=O)O)N)C(=O)O
• IUPAC Name: (2S,4S)-2-amino-4-benzylpentanedioic acid
• InChIKey: ATCFYQUZTYQTJN-UWVGGRQHSA-N
• INCHI: 1S/C12H15NO4/c13-10(12(16)17)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1
• Molecular Weight: 237.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Phenylpropanoic acids L-alpha-amino acids Medium-chain fatty acids Branched fatty acids Aralkylamines Amino fatty acids Dicarboxylic acids and derivatives Amino acids Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - 3-phenylpropanoic-acid - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Medium-chain fatty acid - Amino fatty acid - Branched fatty acid - Aralkylamine - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Amino acid - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Primary amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-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: 237.250 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 237.1 Da
• Monoisotopic Mass: 237.1 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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: 1