(2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 206105
• 分子式: C19H23NO7S
• 平均质量: 409.45342
• 单一同位素质量: 409.11952308
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C19H23NO7S/c1-10-11-5-6-14(25-2)17(26-3)16(11)27-19(24)12(10)9-15(21)20-13(18(22)23)7-8-28-4/h5-6,13H,7-9H2,1-4H3,(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: HKOAELMAMIPQSG-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164262015
• PubChem CID: 1806805

理论计算性质

• Acid pKa: 3.3608816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.72273594
• LogD (pH = 7.4): -2.0102775
• Log P: 1.4021984
• 摩尔折射率: 103.7666 cm^3
• 极化性: 40.35429 Å^3
• 极化表面积: 111.16 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