(2S)-2-[(4-tert-butylphenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase编号: 809806
• 分子式: C29H31NO4
• 平均质量: 457.56074
• 单一同位素质量: 457.22530848
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)C(C)(C)C)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C29H31NO4/c1-29(2,3)21-14-12-19(13-15-21)16-20(27(31)32)17-30-28(33)34-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,20,26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/t20-/m0/s1
• InChIKey: YJKSTRQYRGWPHK-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4-tert-butylphenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC传统名: (2S)-2-[(4-tert-butylphenyl)methyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: (S)-3-(4-TERT-BUTYL-PHENYL)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.4795074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.3212624
• LogD (pH = 7.4): 3.554503
• Log P: 6.3799806
• 摩尔折射率: 132.719 cm^3
• 极化性: 52.74262 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%