(3S)-3-{[(benzyloxy)carbonyl]amino}-4-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}butanoic acid

• ChemBase编号: 141696
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: CC(C)(C)OC(=O)n1cc(c2c1cccc2)C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C[C@H](Cc1cn(c2c1cccc2)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H28N2O6/c1-25(2,3)33-24(31)27-15-18(20-11-7-8-12-21(20)27)13-19(14-22(28)29)26-23(30)32-16-17-9-5-4-6-10-17/h4-12,15,19H,13-14,16H2,1-3H3,(H,26,30)(H,28,29)/t19-/m0/s1
• InChIKey: XNBWRJZBFHEDMH-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}butanoic acid
• IUPAC传统名: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-[1-(tert-butoxycarbonyl)indol-3-yl]butanoic acid
• 别名: Nin-Boc-Nβ-Z-L-β-高色氨酸; Nβ-Z-Nin-Boc-L-β-高色氨酸; Nin-Boc-Nβ-Z-L-β-homotryptophan; Nβ-Z-Nin-Boc-L-β-homotryptophan; Z-β-Homotrp(Boc)-OH

登记号

• MDL号: MFCD06201014
• PubChem SID: 24886921; 162235930
• PubChem CID: 16218512

理论计算性质

• Acid pKa: 4.0066137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9137383
• LogD (pH = 7.4): 1.261607
• Log P: 4.4168715
• 摩尔折射率: 121.2066 cm^3
• 极化性: 48.5378 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C25H28N2O6

详细说明

Sigma Aldrich - 76024

包装
500 mg in poly bottle