2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)-4-oxobutanoic acid

• ChemBase编号: 39271
• 分子式: C40H32N2O7
• 平均质量: 652.69128
• 单一同位素质量: 652.22095137
• SMILES: c1ccc(c(c1)C(=O)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)CC(=O)c1ccccc1NC(=O)OCC1c2ccccc2c2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C40H32N2O7/c43-37(21-36(38(44)45)42-40(47)49-23-34-30-17-7-3-13-26(30)27-14-4-8-18-31(27)34)32-19-9-10-20-35(32)41-39(46)48-22-33-28-15-5-1-11-24(28)25-12-2-6-16-29(25)33/h1-20,33-34,36H,21-23H2,(H,41,46)(H,42,47)(H,44,45)
• InChIKey: PKBRJSWAIFTNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)-4-oxobutanoic acid
• IUPAC传统名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)-4-oxobutanoic acid
• 别名: Di-Fmoc-2-amino-3-(2-aminobenzoyl) propionic acid

登记号

• MDL号: MFCD04974542
• PubChem SID: 161002578
• PubChem CID: 46737451

理论计算性质

• Acid pKa: 3.363999
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.0786777
• LogD (pH = 7.4): 3.7888942
• Log P: 7.2006364
• 摩尔折射率: 183.9286 cm^3
• 极化性: 72.71277 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 12
• 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