Ile-Val - ≥99% , CAS No.41017-96-3

CAS: 41017-96-3 Cat. No.: I1059477 分子式: C₁₁H₂₂N₂O₃ 分子量: 230.3 PubChem CID: 449407

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

仕様と純度

≥99%

保管条件

Room temperature

純度

≥99%

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N
• 代替CAS番号: 41017-96-3
• PubChem CID: 449407
• MeSH用語: Ile-Val;isoleucylvaline
• 分子量: 230.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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