(2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(naphthalen-1-yl)methyl]propanoic acid

• ChemBase编号: 810093
• 分子式: C29H25NO4
• 平均质量: 451.5131
• 单一同位素质量: 451.17835829
• SMILES: C(=O)([C@@H](Cc1c2ccccc2ccc1)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H25NO4/c31-28(32)21(16-20-10-7-9-19-8-1-2-11-22(19)20)17-30-29(33)34-18-27-25-14-5-3-12-23(25)24-13-4-6-15-26(24)27/h1-15,21,27H,16-18H2,(H,30,33)(H,31,32)/t21-/m0/s1
• InChIKey: RAPMNQVPJSSLIN-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(naphthalen-1-yl)methyl]propanoic acid
• IUPAC传统名: (2S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(naphthalen-1-ylmethyl)propanoic acid
• 别名: (S)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-NAPHTHALEN-1-YL-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.4316797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7219734
• LogD (pH = 7.4): 2.961021
• Log P: 5.8244014
• 摩尔折射率: 130.5033 cm^3
• 极化性: 52.999783 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%