(2S)-2-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]-3-methylbutanoic acid

• ChemBase编号: 810146
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C(=O)([C@@H](C(C)C)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H23NO4/c1-13(2)18(20(23)24)11-22-21(25)26-12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t18-/m1/s1
• InChIKey: WVHQNPPGMKCPTP-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)-3-methylbutanoic acid
• 别名: (S)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-METHYL-BUTYRIC ACID

登记号

• CAS号: 203854-59-5

理论计算性质

• Acid pKa: 4.321614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7837985
• LogD (pH = 7.4): 1.0409875
• Log P: 3.9881396
• 摩尔折射率: 98.5067 cm^3
• 极化性: 39.52138 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: true

分子性质

产品相关信息

• 纯度: 98%