Asp-Val , CAS No.13433-04-0

CAS: 13433-04-0 Cat. No.: A1030509 Molecular Weight: 232.230

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• InChIKey: CPMKYMGGYUFOHS-FSPLSTOPSA-N
• INCHI: 1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1
• Molecular Weight: 232.230

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 Valine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Methyl-branched 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-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Valine or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Methyl-branched fatty acid - Branched fatty acid - N-acyl-amine - Fatty acyl - Fatty acid - Dicarboxylic acid or derivatives - Fatty amide - Amino acid - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxylic acid - Primary aliphatic amine - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen 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: 232.230 g/mol
• XLogP3: -4.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 232.106 Da
• Monoisotopic Mass: 232.106 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 290.000
• 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