3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 196978
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)C(C)C
• InChI: InChI=1S/C22H29NO6/c1-11(2)18(23-21(26)29-22(6,7)8)20(25)28-16-10-12(3)9-15-17(16)13(4)14(5)19(24)27-15/h9-11,18H,1-8H3,(H,23,26)/t18-/m0/s1
• InChIKey: UDQXDISHJMFUFI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

登记号

• PubChem SID: 164252888
• PubChem CID: 1750055

理论计算性质

• Acid pKa: 13.134112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6232142
• LogD (pH = 7.4): 4.6232133
• Log P: 4.6232142
• 摩尔折射率: 108.0835 cm^3
• 极化性: 42.2378 Å^3
• 极化表面积: 90.93 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

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