(2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 195280
• 分子式: C19H23NO6S
• 平均质量: 393.45402
• 单一同位素质量: 393.12460846
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2CC
• InChI: InChI=1S/C19H23NO6S/c1-4-12-9-17(22)26-18-11(2)15(6-5-13(12)18)25-10-16(21)20-14(19(23)24)7-8-27-3/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,20,21)(H,23,24)/t14-/m0/s1
• InChIKey: JTPPGSHDDJPAAH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164251190
• PubChem CID: 1748625

理论计算性质

• Acid pKa: 3.4549851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44105884
• LogD (pH = 7.4): -0.9123823
• Log P: 2.4759657
• 摩尔折射率: 102.4067 cm^3
• 极化性: 39.562035 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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