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

• ChemBase编号: 809879
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: C(=O)([C@@H](Cc1cc(ccc1)O)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1cccc(c1)O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-9-11(13(18)19)7-10-5-4-6-12(17)8-10/h4-6,8,11,17H,7,9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
• InChIKey: HHLBKMYQQRPAFC-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 4.2525444
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1302952
• LogD (pH = 7.4): -0.6012898
• Log P: 2.3994281
• 摩尔折射率: 76.8272 cm^3
• 极化性: 29.971622 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%