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

• ChemBase编号: 809799
• 分子式: C28H29NO4
• 平均质量: 443.53416
• 单一同位素质量: 443.20965841
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)C(C)C)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C28H29NO4/c1-18(2)20-13-11-19(12-14-20)15-21(27(30)31)16-29-28(32)33-17-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26/h3-14,18,21,26H,15-17H2,1-2H3,(H,29,32)(H,30,31)/t21-/m0/s1
• InChIKey: OEGNAMSAIYVZAI-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 4.446941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.991494
• LogD (pH = 7.4): 3.228554
• Log P: 6.0799336
• 摩尔折射率: 128.2439 cm^3
• 极化性: 50.898426 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%