(2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 206033
• 分子式: C19H23NO6S
• 平均质量: 393.45402
• 单一同位素质量: 393.12460846
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C
• InChI: InChI=1S/C19H23NO6S/c1-10-7-14(25-3)17-11(2)12(19(24)26-15(17)8-10)9-16(21)20-13(18(22)23)5-6-27-4/h7-8,13H,5-6,9H2,1-4H3,(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: MVWVWRJIIXXRTM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164261943
• PubChem CID: 1806538

理论计算性质

• Acid pKa: 3.303144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10658299
• LogD (pH = 7.4): -1.3521426
• Log P: 2.073291
• 摩尔折射率: 102.3446 cm^3
• 极化性: 39.56241 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds