3-formamido-N-{2-[(2-methylbutanoyl)sulfanyl]ethyl}propanamide

• ChemBase ID: 125282
• Molecular Formular: C11H20N2O3S
• Molecular Mass: 260.3531
• Monoisotopic Mass: 260.11946351
• SMILES: CCC(C)C(=O)SCCNC(=O)CCNC=O
• Canonical SMILES: CC(C(=O)SCCNC(=O)CCNC=O)CC
• InChI: InChI=1S/C11H20N2O3S/c1-3-9(2)11(16)17-7-6-13-10(15)4-5-12-8-14/h8-9H,3-7H2,1-2H3,(H,12,14)(H,13,15)
• InChIKey: OXBLQSQGPRGGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formamido-N-{2-[(2-methylbutanoyl)sulfanyl]ethyl}propanamide
• IUPAC Traditional name: 3-formamido-N-{2-[(2-methylbutanoyl)sulfanyl]ethyl}propanamide
• Synonyms: 2-Methylbutyryl-coenzyme A; 2-Methylbutyryl-CoA

Database IDs

• CAS Number: 6712-02-3
• PubChem SID: 162219632
• PubChem CID: 71308135; 23724628
• Chemspider ID: 388491
• Wikipedia Title: 2-Methylbutyryl-CoA

CALCULATED PROPERTIES

• Acid pKa: 15.26249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21047647
• LogD (pH = 7.4): 0.21047679
• Log P: 0.2104768
• Molar Refractivity: 68.1201 cm^3
• Polarizability: 26.629599 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true