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

• ChemBase编号: 125282
• 分子式: C11H20N2O3S
• 平均质量: 260.3531
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-formamido-N-{2-[(2-methylbutanoyl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-formamido-N-{2-[(2-methylbutanoyl)sulfanyl]ethyl}propanamide
• 别名: 2-Methylbutyryl-coenzyme A; 2-Methylbutyryl-CoA

登记号

• CAS号: 6712-02-3
• PubChem SID: 162219632
• PubChem CID: 71308135; 23724628
• Chemspider ID: 388491
• 维基百科标题: 2-Methylbutyryl-CoA

理论计算性质

• Acid pKa: 15.26249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21047647
• LogD (pH = 7.4): 0.21047679
• Log P: 0.2104768
• 摩尔折射率: 68.1201 cm^3
• 极化性: 26.629599 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true