Asparaginyl-Valine , CAS No.145314-87-0

CAS: 145314-87-0 Cat. No.: A1280937 Molecular Weight: 231.25

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N
• IUPAC Name: (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoic acid
• InChIKey: KWBQPGIYEZKDEG-FSPLSTOPSA-N
• INCHI: 1S/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1
• Molecular Weight: 231.25

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: Asparagine and derivatives Valine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Methyl-branched fatty acids N-acyl amines Secondary carboxylic acid amides Primary carboxylic acid amides Amino acids Carboxylic acid salts Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Organic oxides Carbonyl compounds Organic salts Organic zwitterions Monoalkylamines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - Asparagine or derivatives - N-acyl-alpha-amino acid - Valine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - Branched fatty acid - Methyl-branched fatty acid - N-acyl-amine - Fatty amide - Fatty acid - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Amino acid - Carboxylic acid salt - Amino acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Primary amine - Organic zwitterion - Organic salt - 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: 231.250 g/mol
• XLogP3: -5.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 231.122 Da
• Monoisotopic Mass: 231.122 Da
• Topological Polar Surface Area: 136.000 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