N-{4-[2-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

• ChemBase编号: 4721
• 分子式: C21H32N2O9S
• 平均质量: 488.55178
• 单一同位素质量: 488.18285161
• SMILES: N(c1ccc(CC(C(=O)OCC)(CCNC(=O)OC(C)(C)C)C(=O)OCC)cc1)S(=O)(=O)O
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)NS(=O)(=O)O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)
• InChIKey: VHLMZWXTBDMYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
• IUPAC传统名: N-[4-(2-{2-[(tert-butoxycarbonyl)amino]ethyl}-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl)phenyl]sulfamic acid
• 别名: (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID

登记号

• PubChem SID: 99443539; 160968153
• PubChem CID: 6914660

理论计算性质

JChem

• Acid pKa: -1.3867462
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.1396591
• LogD (pH = 7.4): -0.1396723
• Log P: 2.2367263
• 摩尔折射率: 118.7774 cm^3
• 极化性: 47.49266 Å^3
• 极化表面积: 157.33 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.33
• LOG S: -4.05
• 溶解度: 4.31e-02 g/l

详细说明

DrugBank - DB07068

Drug information: experimental