Aspartyllysine , CAS No.5891-51-0

CAS: 5891-51-0 Cat. No.: A1050418 Molecular Weight: 261.279

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(CCN)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoic acid
• InChIKey: OAMLVOVXNKILLQ-BQBZGAKWSA-N
• INCHI: 1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1
• Molecular Weight: 261.279

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Aspartic acid and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Medium-chain fatty acids Amino fatty acids N-acyl amines Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - Aspartic acid or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Medium-chain fatty acid - Amino fatty acid - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Fatty acid - Amino acid or derivatives - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Carboxylic acid - Hydrocarbon derivative - Primary aliphatic amine - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Amine - Primary amine - Organonitrogen compound - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: dipeptide

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: 261.279 g/mol
• XLogP3: -6.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 261.132 Da
• Monoisotopic Mass: 261.132 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 308.000
• 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