(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-methylphenyl)acetic acid

• ChemBase编号: 813514
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: [C@H](C(=O)O)(c1cc(ccc1)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-9-6-5-7-10(8-9)11(12(16)17)15-13(18)19-14(2,3)4/h5-8,11H,1-4H3,(H,15,18)(H,16,17)/t11-/m1/s1
• InChIKey: KLVVTGRHRBWUAO-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-methylphenyl)acetic acid
• IUPAC传统名: (R)-[(tert-butoxycarbonyl)amino](3-methylphenyl)acetic acid
• 别名: (2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(3-METHYLPHENYL)ACETIC ACID

理论计算性质

• Acid pKa: 3.9818857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.267592
• LogD (pH = 7.4): -0.3748951
• Log P: 2.7944727
• 摩尔折射率: 70.2755 cm^3
• 极化性: 27.420242 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%