(3S)-3-(4-tert-butylphenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase编号: 810301
• 分子式: C28H29NO4
• 平均质量: 443.53416
• 单一同位素质量: 443.20965841
• SMILES: C(=O)(C[C@H](NC(=O)OCC1c2ccccc2c2ccccc12)c1ccc(cc1)C(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)C(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29NO4/c1-28(2,3)19-14-12-18(13-15-19)25(16-26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1
• InChIKey: BAWUXFKOBQLNJZ-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-(4-tert-butylphenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC传统名: (3S)-3-(4-tert-butylphenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: (S)-3-(4-TERT-BUTYL-PHENYL)-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.466554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9723434
• LogD (pH = 7.4): 3.2070346
• Log P: 6.042862
• 摩尔折射率: 127.7313 cm^3
• 极化性: 50.89487 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%