(2S)-2-[(3,5-difluorophenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase编号: 809991
• 分子式: C25H21F2NO4
• 平均质量: 437.4353464
• 单一同位素质量: 437.1438646
• SMILES: C(=O)([C@@H](Cc1cc(cc(c1)F)F)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C25H21F2NO4/c26-17-10-15(11-18(27)12-17)9-16(24(29)30)13-28-25(31)32-14-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,10-12,16,23H,9,13-14H2,(H,28,31)(H,29,30)/t16-/m0/s1
• InChIKey: CCEZGZLOWYHHLS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(3,5-difluorophenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC传统名: (2S)-2-[(3,5-difluorophenyl)methyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: (S)-3-(3,5-DIFLUORO-PHENYL)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.075507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.683191
• LogD (pH = 7.4): 2.0061545
• Log P: 5.1203284
• 摩尔折射率: 114.4859 cm^3
• 极化性: 44.757885 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%