(2S,3R)-3,4-dihydroxybutan-2-yl 3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase编号: 287214
• 分子式: C25H33NO7
• 平均质量: 459.53202
• 单一同位素质量: 459.2257024
• SMILES: O=C(O[C@H]([C@H](O)CO)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: OC[C@H]([C@@H](OC(=O)C(Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C)C)O
• InChI: InChI=1S/C25H33NO7/c1-17(22(28)15-27)32-23(29)21(26-24(30)33-25(2,3)4)14-18-10-12-20(13-11-18)31-16-19-8-6-5-7-9-19/h5-13,17,21-22,27-28H,14-16H2,1-4H3,(H,26,30)/t17-,21?,22+/m0/s1
• InChIKey: LGJUQORSIRVXFT-QNGGVGCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3,4-dihydroxybutan-2-yl 3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC传统名: (2S,3R)-3,4-dihydroxybutan-2-yl 3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoate
• 别名: (S)-(2S,3R)-3,4-Dihydroxybutan-2-yl 3-(4-(benzyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoate

登记号

• CAS号: 162536-84-7
• MDL号: MFCD04035566
• PubChem SID: 180672745
• PubChem CID: 71463653

理论计算性质

• Acid pKa: 12.958241
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3785465
• LogD (pH = 7.4): 3.3785453
• Log P: 3.3785465
• 摩尔折射率: 122.5078 cm^3
• 极化性: 48.46527 Å^3
• 极化表面积: 114.32 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%