alpha-Methylbiotin , CAS No.30868-27-0

CAS: 30868-27-0 Cat. No.: A950016 Molecular Weight: 258.339

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(CCCC1C2C(CS1)NC(=O)N2)C(=O)O
• IUPAC Name: 2-methyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid
• InChIKey: UBBSLIBPXCFHDN-UHFFFAOYSA-N
• INCHI: 1S/C11H18N2O3S/c1-6(10(14)15)3-2-4-8-9-7(5-17-8)12-11(16)13-9/h6-9H,2-5H2,1H3,(H,14,15)(H2,12,13,16)
• Molecular Weight: 258.339

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Biotin and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Medium-chain fatty acids Thienoimidazolidines Heterocyclic fatty acids Methyl-branched fatty acids Thia fatty acids Imidazolidinones Thiophenes Thiolanes Ureas Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Biotin - Thienoimidazolidine - Medium-chain fatty acid - Branched fatty acid - Heterocyclic fatty acid - Thia fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Imidazolidinone - Imidazolidine - Thiophene - Thiolane - Urea - Carbonic acid derivative - Azacycle - Dialkylthioether - Carboxylic acid derivative - Carboxylic acid - Thioether - Monocarboxylic acid or derivatives - Organic oxide - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
• External Descriptors: Not available

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: 258.339 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 258.104 Da
• Monoisotopic Mass: 258.104 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 324.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1