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

• ChemBase编号: 294638
• 分子式: C21H28N2O6
• 平均质量: 404.45682
• 单一同位素质量: 404.19473663
• SMILES: O=C(O)[C@@H](NC(=O)OC(C)(C)C)Cc1cn(C(=O)OC(C)(C)C)c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H28N2O6/c1-20(2,3)28-18(26)22-15(17(24)25)11-13-12-23(19(27)29-21(4,5)6)16-10-8-7-9-14(13)16/h7-10,12,15H,11H2,1-6H3,(H,22,26)(H,24,25)/t15-/m0/s1
• InChIKey: FATGZMFSCKUQGO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[1-(tert-butoxycarbonyl)indol-3-yl]propanoic acid
• 别名: (S)-3-(1-(tert-Butoxycarbonyl)-1H-indol-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid

登记号

• CAS号: 144599-95-1
• PubChem SID: 180680169
• PubChem CID: 7020330

理论计算性质

• Acid pKa: 3.5786486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7455858
• LogD (pH = 7.4): 0.31116253
• Log P: 3.6615343
• 摩尔折射率: 105.7753 cm^3
• 极化性: 42.647366 Å^3
• 极化表面积: 106.86 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: 95+%