(2R)-3-{[(tert-butoxy)carbonyl]amino}-2-(cyclopentylmethyl)propanoic acid

• ChemBase编号: 810172
• 分子式: C14H25NO4
• 平均质量: 271.3526
• 单一同位素质量: 271.17835829
• SMILES: C(=O)([C@@H](CNC(=O)OC(C)(C)C)CC1CCCC1)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@H](C(=O)O)CC1CCCC1
• InChI: InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-9-11(12(16)17)8-10-6-4-5-7-10/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
• InChIKey: NXTFMWBPIZCGIY-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-{[(tert-butoxy)carbonyl]amino}-2-(cyclopentylmethyl)propanoic acid
• IUPAC传统名: (2R)-3-[(tert-butoxycarbonyl)amino]-2-(cyclopentylmethyl)propanoic acid
• 别名: (R)-3-TERT-BUTOXYCARBONYLAMINO-2-CYCLOPENTYLMETHYL-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.628162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8005667
• LogD (pH = 7.4): 0.023555161
• Log P: 2.7261887
• 摩尔折射率: 71.3007 cm^3
• 极化性: 28.24244 Å^3
• 极化表面积: 75.63 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%