4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 196002
• 分子式: C21H27NO6S
• 平均质量: 421.50718
• 单一同位素质量: 421.15590859
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6S/c1-12-9-15-18(13(2)11-17(23)26-15)16(10-12)27-19(24)14(7-8-29-6)22-20(25)28-21(3,4)5/h9-11,14H,7-8H2,1-6H3,(H,22,25)/t14-/m0/s1
• InChIKey: FAPQPLWUMQUBSY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 4,7-dimethyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164251912
• PubChem CID: 1799849

理论计算性质

• Acid pKa: 13.081328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9915967
• LogD (pH = 7.4): 3.991596
• Log P: 3.9915967
• 摩尔折射率: 111.8195 cm^3
• 极化性: 43.468224 Å^3
• 极化表面积: 90.93 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds