(S)-2-Amino-6-(3-carboxypropanamido)hexanoic acid - ≥95% , CAS No.52685-16-2

CAS: 52685-16-2 Cat. No.: A732938 Molecular Weight: 246.26 PubChem CID: 46947876

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(CCNC(=O)CCC(=O)O)CC(C(=O)O)N
• IUPAC Name: (2S)-2-amino-6-(3-carboxypropanoylamino)hexanoic acid
• InChIKey: ZAFOVBXOMIXMTH-ZETCQYMHSA-N
• INCHI: 1S/C10H18N2O5/c11-7(10(16)17)3-1-2-6-12-8(13)4-5-9(14)15/h7H,1-6,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1
• Isomeric SMILES: C(CCNC(=O)CCC(=O)O)C[C@@H](C(=O)O)N
• Alternate CAS: 52685-16-2
• PubChem CID: 46947876
• Molecular Weight: 246.26

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: Medium-chain fatty acids Amino fatty acids N-acyl amines Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: L-alpha-amino acid - Medium-chain fatty acid - Amino fatty acid - Dicarboxylic acid or derivatives - Fatty amide - Fatty acyl - Fatty acid - N-acyl-amine - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Carboxylic acid - Organonitrogen compound - Primary amine - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organooxygen compound - Aliphatic acyclic 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: 246.260 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 246.122 Da
• Monoisotopic Mass: 246.122 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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