(2S)-2-{[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 223845
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: c1(sc(nc1C)c1cc(OC)ccc1)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1sc(nc1C)c1cccc(c1)OC
• InChI: InChI=1S/C17H20N2O4S2/c1-10-14(15(20)19-13(17(21)22)7-8-24-3)25-16(18-10)11-5-4-6-12(9-11)23-2/h4-6,9,13H,7-8H2,1-3H3,(H,19,20)(H,21,22)/t13-/m0/s1
• InChIKey: WBWWCINDSWPIFI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-{[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164279755
• PubChem CID: 49652535

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 4.00841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0333203
• LogD (pH = 7.4): -0.6192014
• Log P: 2.5354395
• 摩尔折射率: 108.8491 cm^3
• 极化性: 38.339348 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 8

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds