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

• ChemBase编号: 809042
• 分子式: C27H27NO4
• 平均质量: 429.50758
• 单一同位素质量: 429.19400835
• SMILES: [C@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)C(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H27NO4/c1-27(2,3)18-14-12-17(13-15-18)24(25(29)30)28-26(31)32-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-15,23-24H,16H2,1-3H3,(H,28,31)(H,29,30)/t24-/m0/s1
• InChIKey: VDZMCRCBQQIHRK-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.8854716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.338337
• LogD (pH = 7.4): 2.737002
• Log P: 5.9580383
• 摩尔折射率: 123.107 cm^3
• 极化性: 49.04859 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%