(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase编号: 811406
• 分子式: C26H19F6NO4
• 平均质量: 523.4237792
• 单一同位素质量: 523.12182741
• SMILES: C(=O)(C[C@H](NC(=O)OCC1c2ccccc2c2ccccc12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
• Canonical SMILES: OC(=O)C[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H19F6NO4/c27-25(28,29)15-9-14(10-16(11-15)26(30,31)32)22(12-23(34)35)33-24(36)37-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,21-22H,12-13H2,(H,33,36)(H,34,35)/t22-/m0/s1
• InChIKey: JPAVOSNXQLRPOY-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC传统名: (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: (S)-3-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

理论计算性质

• Acid pKa: 3.8019323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.553173
• LogD (pH = 7.4): 2.9919848
• Log P: 6.253503
• 摩尔折射率: 121.0128 cm^3
• 极化性: 45.803448 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%