2-[2-methyl-2-(thiophen-2-ylformamido)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 445010
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C14H20N2O4S2/c1-14(2,16-11(17)10-5-4-7-22-10)13(20)15-9(12(18)19)6-8-21-3/h4-5,7,9H,6,8H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: OEFHKCUCPWAIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-2-(thiophen-2-ylformamido)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[2-methyl-2-(thiophen-2-ylformamido)propanamido]-4-(methylsulfanyl)butanoic acid
• 别名: 2-({2-methyl-2-[(2-thienylcarbonyl)amino]propanoyl}amino)-4-(methylthio)butanoic acid

理论计算性质

JChem

• Acid pKa: 4.034652
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.078623764
• LogD (pH = 7.4): -1.5839916
• Log P: 1.5548663
• 摩尔折射率: 86.6009 cm^3
• 极化性: 33.309784 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.83
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8