(2R)-4-(4-tert-butylphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

• ChemBase编号: 809436
• 分子式: C29H31NO4
• 平均质量: 457.56074
• 单一同位素质量: 457.22530848
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)C(C)(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCc1ccc(cc1)C(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H31NO4/c1-29(2,3)20-15-12-19(13-16-20)14-17-26(27(31)32)30-28(33)34-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-13,15-16,25-26H,14,17-18H2,1-3H3,(H,30,33)(H,31,32)/t26-/m1/s1
• InChIKey: VXRQHEZWBBWNMD-AREMUKBSSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-(4-tert-butylphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC传统名: (2R)-4-(4-tert-butylphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• 别名: (R)-4-(4-TERT-BUTYL-PHENYL)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-BUTYRIC ACID

理论计算性质

• Acid pKa: 3.7269921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.91854
• LogD (pH = 7.4): 3.3968718
• Log P: 6.6912684
• 摩尔折射率: 132.463 cm^3
• 极化性: 52.742725 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%