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

• ChemBase编号: 811407
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: C(=O)(C[C@H](NC(=O)OCC1c2ccccc2c2ccccc12)C1CC1)O
• Canonical SMILES: OC(=O)C[C@@H](C1CC1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c23-20(24)11-19(13-9-10-13)22-21(25)26-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19H,9-12H2,(H,22,25)(H,23,24)/t19-/m0/s1
• InChIKey: KQKYKWUUVQMRPX-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-cyclopropyl-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC传统名: (3S)-3-cyclopropyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: (S)-3-CYCLOPROPYL-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.2528276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2850876
• LogD (pH = 7.4): 0.55708396
• Log P: 3.55391
• 摩尔折射率: 96.3948 cm^3
• 极化性: 38.790695 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%