Ile-Val - ≥99% , CAS No.41017-96-3

CAS: 41017-96-3 Cat. No.: I1059477 Summenformel: C₁₁H₂₂N₂O₃ Molekulargewicht: 230.3 PubChem CID: 449407

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: CCC(C)C(C(=O)NC(C(C)C)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoic acid
• InChIKey: BCXBIONYYJCSDF-CIUDSAMLSA-N
• INCHI: 1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
• Isomere SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N
• Alternative CAS-Nummer: 41017-96-3
• PubChem CID: 449407
• MeSH-Eintrag: Ile-Val;isoleucylvaline
• Molekulargewicht: 230.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Peptides
          • Ebene6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - Isoleucine or derivatives - N-acyl-alpha amino acid or derivatives - Valine or derivatives - N-acyl-alpha-amino acid - 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 acyl - Fatty acid - Fatty amide - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Amino acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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