(2R)-2-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 207738
• 分子式: C17H19NO6S
• 平均质量: 365.40086
• 单一同位素质量: 365.09330833
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CSC)C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C17H19NO6S/c1-9-4-12(16-10(2)6-15(20)24-13(16)5-9)23-7-14(19)18-11(8-25-3)17(21)22/h4-6,11H,7-8H2,1-3H3,(H,18,19)(H,21,22)/t11-/m0/s1
• InChIKey: IETBELBVWLBLCY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-{2-[(4,7-dimethyl-2-oxochromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164263648
• PubChem CID: 1780757

理论计算性质

• Acid pKa: 3.159936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49930596
• LogD (pH = 7.4): -1.6367
• Log P: 1.8155298
• 摩尔折射率: 93.0943 cm^3
• 极化性: 35.90293 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