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

• ChemBase编号: 809065
• 分子式: C23H18BrNO4
• 平均质量: 452.29732
• 单一同位素质量: 451.04192006
• SMILES: [C@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1c(cccc1)Br
• Canonical SMILES: O=C(N[C@@H](c1ccccc1Br)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H18BrNO4/c24-20-12-6-5-11-18(20)21(22(26)27)25-23(28)29-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19,21H,13H2,(H,25,28)(H,26,27)/t21-/m0/s1
• InChIKey: YSSWSOALPZVFGM-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 2.9847033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7052379
• LogD (pH = 7.4): 1.7053542
• Log P: 5.181735
• 摩尔折射率: 112.0639 cm^3
• 极化性: 44.440464 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%