(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2-hydroxyphenyl)methyl]propanoic acid

• ChemBase编号: 809872
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: C(=O)([C@@H](Cc1c(cccc1)O)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccccc1O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-9-11(13(18)19)8-10-6-4-5-7-12(10)17/h4-7,11,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
• InChIKey: PKOUTHAMVDTDRV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2-hydroxyphenyl)methyl]propanoic acid
• IUPAC传统名: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(2-hydroxyphenyl)methyl]propanoic acid
• 别名: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(2-HYDROXY-PHENYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.253669
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1313424
• LogD (pH = 7.4): -0.6013965
• Log P: 2.3994281
• 摩尔折射率: 76.8272 cm^3
• 极化性: 29.971746 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%