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

• ChemBase编号: 809503
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: C(=O)([C@@H](CCc1c(cccc1)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CCc1ccccc1O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-11(13(18)19)9-8-10-6-4-5-7-12(10)17/h4-7,11,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m1/s1
• InChIKey: BGGPIXPOCYJLOK-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.8494618
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0562187
• LogD (pH = 7.4): -0.5328512
• Log P: 2.7107158
• 摩尔折射率: 76.5712 cm^3
• 极化性: 29.971846 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%