benzoic acid (4-nitrophenyl)methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 120428
• 分子式: C28H30N2O9
• 平均质量: 538.5458
• 单一同位素质量: 538.19513055
• SMILES: [N+](=O)(c1ccc(COC(=O)C(NC(=O)OC(C)(C)C)Cc2ccc(cc2)O)cc1)[O-].C(=O)(c1ccccc1)O
• Canonical SMILES: OC(=O)c1ccccc1.O=C(OC(C)(C)C)NC(C(=O)OCc1ccc(cc1)[N+](=O)[O-])Cc1ccc(cc1)O
• InChI: InChI=1S/C21H24N2O7.C7H6O2/c1-21(2,3)30-20(26)22-18(12-14-6-10-17(24)11-7-14)19(25)29-13-15-4-8-16(9-5-15)23(27)28;8-7(9)6-4-2-1-3-5-6/h4-11,18,24H,12-13H2,1-3H3,(H,22,26);1-5H,(H,8,9)
• InChIKey: ZORUCPJQSVIGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzoic acid (4-nitrophenyl)methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: benzoic acid (4-nitrophenyl)methyl 2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
• 别名: 4-nitrobenzyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate benzoate

登记号

• PubChem SID: 162214781
• PubChem CID: 51051837

理论计算性质

• Acid pKa: 9.503659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0764556
• LogD (pH = 7.4): 4.073111
• Log P: 4.0764985
• 摩尔折射率: 108.6766 cm^3
• 极化性: 41.695354 Å^3
• 极化表面积: 130.68 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Benzoate