(S)-2-Amino-6-benzamidohexanoic acid - ≥95% , CAS No.1219-46-1

CAS: 1219-46-1 Cat. No.: S1343900 Molecular Weight: 250.29 PubChem CID: 1550543

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(=O)NCCCCC(C(=O)O)N
• IUPAC Name: (2S)-2-amino-6-benzamidohexanoic acid
• InChIKey: KODLJWKGAKBGOB-NSHDSACASA-N
• INCHI: 1S/C13H18N2O3/c14-11(13(17)18)8-4-5-9-15-12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)NCCCC[C@@H](C(=O)O)N
• PubChem CID: 1550543
• Molecular Weight: 250.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids
              • Level8 L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Benzamides Benzoyl derivatives Medium-chain fatty acids Amino fatty acids Secondary carboxylic acid amides Amino acids Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Monoalkylamines Carbonyl compounds Organic oxides Organic salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: L-alpha-amino acid - Benzamide - Benzoic acid or derivatives - Benzoyl - Medium-chain fatty acid - Amino fatty acid - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Benzenoid - Amino acid - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Primary amine - Organic zwitterion - Organic salt - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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

Chemical and Physical Properties

• Molecular Weight: 250.290 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 250.132 Da
• Monoisotopic Mass: 250.132 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 275.000
• 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