(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(4-tert-butylphenyl)methyl]propanoic acid

• ChemBase编号: 809804
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)C(C)(C)C)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H29NO4/c1-18(2,3)15-9-7-13(8-10-15)11-14(16(21)22)12-20-17(23)24-19(4,5)6/h7-10,14H,11-12H2,1-6H3,(H,20,23)(H,21,22)/t14-/m0/s1
• InChIKey: BTRCYFWSNTWMLA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(4-tert-butylphenyl)methyl]propanoic acid
• IUPAC传统名: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(4-tert-butylphenyl)methyl]propanoic acid
• 别名: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(4-TERT-BUTYL-PHENYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.689231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3756754
• LogD (pH = 7.4): 1.5978171
• Log P: 4.2480497
• 摩尔折射率: 93.5122 cm^3
• 极化性: 36.60426 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: true

分子性质

产品相关信息

• 纯度: 98%