(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(2,4,6-trimethylphenyl)butanoic acid

• ChemBase编号: 809705
• 分子式: C28H29NO4
• 平均质量: 443.53416
• 单一同位素质量: 443.20965841
• SMILES: C(=O)([C@@H](CCc1c(cc(cc1C)C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCc1c(C)cc(cc1C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29NO4/c1-17-14-18(2)20(19(3)15-17)12-13-26(27(30)31)29-28(32)33-16-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,14-15,25-26H,12-13,16H2,1-3H3,(H,29,32)(H,30,31)/t26-/m1/s1
• InChIKey: HHKQRTADNXHJAS-AREMUKBSSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(2,4,6-trimethylphenyl)butanoic acid
• IUPAC传统名: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2,4,6-trimethylphenyl)butanoic acid
• 别名: (R)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-4-(2,4,6-TRIMETHYL-PHENYL)-BUTYRIC ACID

理论计算性质

• Acid pKa: 4.067803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.2419724
• LogD (pH = 7.4): 3.5675776
• Log P: 6.686476
• 摩尔折射率: 128.9207 cm^3
• 极化性: 50.74247 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%