(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(4-hydroxyphenyl)butanoic acid

• ChemBase编号: 809515
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@H](NC(=O)OC(C)(C)C)CCc1ccc(cc1)O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-12(13(18)19)9-6-10-4-7-11(17)8-5-10/h4-5,7-8,12,17H,6,9H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1
• InChIKey: CDPGKTTZDRPESV-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(4-hydroxyphenyl)butanoic acid
• IUPAC传统名: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(4-hydroxyphenyl)butanoic acid
• 别名: (R)-2-TERT-BUTOXYCARBONYLAMINO-4-(4-HYDROXY-PHENYL)-BUTYRIC ACID

理论计算性质

• Acid pKa: 3.8481584
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0549761
• LogD (pH = 7.4): -0.53225857
• Log P: 2.7107158
• 摩尔折射率: 76.5712 cm^3
• 极化性: 29.971704 Å^3
• 极化表面积: 95.86 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%