(2S)-4-(ethylsulfanyl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase编号: 203447
• 分子式: C19H23NO6S
• 平均质量: 393.45402
• 单一同位素质量: 393.12460846
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)N[C@H](C(=O)O)CCSCC
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCSCC)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C19H23NO6S/c1-4-27-8-7-14(18(23)24)20-16(22)9-13-10(2)12-5-6-15(21)11(3)17(12)26-19(13)25/h5-6,14,21H,4,7-9H2,1-3H3,(H,20,22)(H,23,24)/t14-/m0/s1
• InChIKey: GYSUNRIZRDUUCF-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259357
• PubChem CID: 6351836

理论计算性质

• Acid pKa: 3.5304153
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.21718335
• LogD (pH = 7.4): -1.2474196
• Log P: 2.180427
• 摩尔折射率: 102.6601 cm^3
• 极化性: 39.494316 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 8
• 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