methyl 4-(3-{[(tert-butoxy)carbonyl]amino}phenyl)-2,4-dioxobutanoate

• ChemBase编号: 73540
• 分子式: C16H19NO6
• 平均质量: 321.32516
• 单一同位素质量: 321.12123733
• SMILES: O=C(c1cccc(c1)NC(=O)OC(C)(C)C)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1cccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H19NO6/c1-16(2,3)23-15(21)17-11-7-5-6-10(8-11)12(18)9-13(19)14(20)22-4/h5-8H,9H2,1-4H3,(H,17,21)
• InChIKey: FPFKQOSCTONVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-{[(tert-butoxy)carbonyl]amino}phenyl)-2,4-dioxobutanoate
• IUPAC传统名: methyl 4-{3-[(tert-butoxycarbonyl)amino]phenyl}-2,4-dioxobutanoate
• 别名: 4-(3-Aminophenyl)-2,4-dioxobutanoic acid methyl ester, N-BOC protected; Methyl 4-(3-aminophenyl)-2,4-dioxobutanoate, N-BOC protected

登记号

• MDL号: MFCD06660370
• PubChem SID: 162038459
• PubChem CID: 16740727

理论计算性质

• Acid pKa: 5.2128277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5351484
• LogD (pH = 7.4): 0.8542154
• Log P: 3.00253
• 摩尔折射率: 83.2122 cm^3
• 极化性: 31.61 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Flammable