(2R)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 206542
• 分子式: C18H21NO6S
• 平均质量: 379.42744
• 单一同位素质量: 379.1089584
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C18H21NO6S/c1-9-11-5-6-14(24-3)10(2)16(11)25-18(23)12(9)7-15(20)19-13(8-26-4)17(21)22/h5-6,13H,7-8H2,1-4H3,(H,19,20)(H,21,22)/t13-/m0/s1
• InChIKey: VJWRXXXAAVYABE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164262452
• PubChem CID: 1775907

理论计算性质

• Acid pKa: 3.376108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2529801
• LogD (pH = 7.4): -1.5514083
• Log P: 1.8574239
• 摩尔折射率: 97.6332 cm^3
• 极化性: 37.73232 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