(2S)-3-[4-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase编号: 39070
• 分子式: C31H34N2O7
• 平均质量: 546.61086
• 单一同位素质量: 546.23660144
• SMILES: c1(ccc(cc1)OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)OCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35)/t27-/m0/s1
• InChIKey: BQFZEDGXSYOUAW-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-[4-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC传统名: (2S)-3-(4-{2-[(tert-butoxycarbonyl)amino]ethoxy}phenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine

登记号

• MDL号: MFCD07781260
• PubChem SID: 161002377
• PubChem CID: 17040149

理论计算性质

• Acid pKa: 3.6287851
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.371504
• LogD (pH = 7.4): 1.9063089
• Log P: 5.2390857
• 摩尔折射率: 148.4821 cm^3
• 极化性: 59.05957 Å^3
• 极化表面积: 123.19 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false