H-Val-Ile-OH - ≥95% , CAS No.20556-14-3

CAS: 20556-14-3 Cat. No.: H710048 Molecular Weight: 230.3 PubChem CID: 7010532

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC(C)C(C(=O)O)NC(=O)C(C(C)C)N
• IUPAC Name: (2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoic acid
• InChIKey: PNVLWFYAPWAQMU-CIUDSAMLSA-N
• INCHI: 1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N
• Alternate CAS: 20556-14-3
• PubChem CID: 7010532
• Molecular Weight: 230.3

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: Isoleucine 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 Amino acids Carboxylic acid salts Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organic salts Carbonyl compounds Organic zwitterions Monoalkylamines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - Isoleucine or derivatives - Valine or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Branched fatty acid - Methyl-branched fatty acid - Fatty amide - N-acyl-amine - Fatty acyl - Fatty acid - Amino acid or derivatives - Carboxamide group - Carboxylic acid salt - Amino acid - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Organic salt - Hydrocarbon derivative - Amine - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - 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: 230.300 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 230.163 Da
• Monoisotopic Mass: 230.163 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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