4-(methylsulfanyl)-2-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid

• ChemBase编号: 233543
• 分子式: C15H21NO6S
• 平均质量: 343.39534
• 单一同位素质量: 343.1089584
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C15H21NO6S/c1-20-11-7-9(8-12(21-2)13(11)22-3)14(17)16-10(15(18)19)5-6-23-4/h7-8,10H,5-6H2,1-4H3,(H,16,17)(H,18,19)
• InChIKey: FKXYMQMLJGBMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methylsulfanyl)-2-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid
• IUPAC传统名: 4-(methylsulfanyl)-2-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid
• 别名: 4-(methylthio)-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid

登记号

• MDL号: MFCD01250131
• PubChem SID: 164289453
• PubChem CID: 3755390

理论计算性质

• Acid pKa: 3.187683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0161644
• LogD (pH = 7.4): -2.1748662
• Log P: 1.2727243
• 摩尔折射率: 87.0899 cm^3
• 极化性: 33.605183 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.816

产品相关信息

• 纯度: 95%