benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(trifluoromethanesulfonyloxy)phenyl]propanoate

• ChemBase编号: 290943
• 分子式: C25H22F3NO7S
• 平均质量: 537.5048896
• 单一同位素质量: 537.10690771
• SMILES: O=C(OCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)OCc1ccccc1)Cc1ccc(cc1)OS(=O)(=O)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C25H22F3NO7S/c26-25(27,28)37(32,33)36-21-13-11-18(12-14-21)15-22(23(30)34-16-19-7-3-1-4-8-19)29-24(31)35-17-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,29,31)/t22-/m0/s1
• InChIKey: CVDJKKOIYOSXFZ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(trifluoromethanesulfonyloxy)phenyl]propanoate
• IUPAC传统名: benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(trifluoromethanesulfonyloxy)phenyl]propanoate
• 别名: (S)-Benzyl 2-(((benzyloxy)carbonyl)amino)-3-(4-hydroxyphenyl)propanoate trifluoromethanesulfonate

登记号

• CAS号: 183070-41-9
• PubChem SID: 180676474
• PubChem CID: 11827618

理论计算性质

• Acid pKa: 12.395124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.3213034
• LogD (pH = 7.4): 6.3212996
• Log P: 6.3213034
• 摩尔折射率: 125.3618 cm^3
• 极化性: 49.275524 Å^3
• 极化表面积: 108.0 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%