(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(1H-indol-3-yl)methyl]propanoic acid

• ChemBase编号: 810139
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C(=O)([C@@H](Cc1c[nH]c2c1cccc2)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-10-12(15(20)21)8-11-9-18-14-7-5-4-6-13(11)14/h4-7,9,12,18H,8,10H2,1-3H3,(H,19,22)(H,20,21)/t12-/m0/s1
• InChIKey: MEBGSWOKWJLJKT-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(1H-indol-3-yl)methyl]propanoic acid
• IUPAC传统名: (2S)-3-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-ylmethyl)propanoic acid
• 别名: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(1H-INDOL-3-YL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.5825777
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8358096
• LogD (pH = 7.4): 0.06070151
• Log P: 2.8017554
• 摩尔折射率: 85.9328 cm^3
• 极化性: 34.512768 Å^3
• 极化表面积: 91.42 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%