(2R)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 203986
• 分子式: C17H19NO6S
• 平均质量: 365.40086
• 单一同位素质量: 365.09330833
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)CSC)cc2)C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C17H19NO6S/c1-9-10(2)17(22)24-14-6-11(4-5-12(9)14)23-7-15(19)18-13(8-25-3)16(20)21/h4-6,13H,7-8H2,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1
• InChIKey: KCOWOZJFOCQZDQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164259896
• PubChem CID: 1767436

理论计算性质

• Acid pKa: 3.230344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55108154
• LogD (pH = 7.4): -1.742294
• Log P: 1.6976589
• 摩尔折射率: 92.4102 cm^3
• 极化性: 35.974064 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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