Val-Asp - ≥95% , CAS No.20556-16-5

CAS: 20556-16-5 Cat. No.: V1048436 PubChem CID: 7009608

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)NC(CC(=O)O)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid
• InChIKey: OBTCMSPFOITUIJ-FSPLSTOPSA-N
• INCHI: 1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N
• Alternate CAS: 20556-16-5
• PubChem CID: 7009608

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 Acyl L-homoserines N-acyl-L-alpha-amino acids Alpha amino acid amides Branched fatty acids N-acyl amines Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - Aspartic acid or derivatives - N-acyl-alpha-amino acid - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Acyl-homoserine - N-acyl-l-alpha-amino acid - Acyl-l-homoserine - Alpha-amino acid amide - Alpha-amino acid or derivatives - Branched fatty acid - N-acyl-amine - Fatty amide - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Amino acid - Carboxylic acid - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Amine - Organic oxygen 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