1-[(tert-butoxy)carbonyl]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidine-4-carboxylic acid

• ChemBase编号: 152810
• 分子式: C26H30N2O6
• 平均质量: 466.5262
• 单一同位素质量: 466.21038669
• SMILES: CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(NC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H30N2O6/c1-25(2,3)34-24(32)28-14-12-26(13-15-28,22(29)30)27-23(31)33-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21H,12-16H2,1-3H3,(H,27,31)(H,29,30)
• InChIKey: BOFOACPQHWDRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidine-4-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidine-4-carboxylic acid
• 别名: N-Boc-4-(Fmoc-氨基)哌啶-4-羧酸; 4-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1,4-piperidinedicarboxylic Acid 1-(1,1-Dimethylethyl) Ester; 1-(tert-Butoxycarbonyl)-4-[[[(9H-fluoren-9-yl)methoxy]carbonyl]amino]piperidine-4-carboxylic Acid; N-Boc-amino-(4-N-Fmoc-piperidinyl)carboxylic Acid; N-Boc-4-(Fmoc-amino)piperidine-4-carboxylic acid

登记号

• CAS号: 183673-66-7
• MDL号: MFCD01318741
• Beilstein号: 7609053
• PubChem SID: 24889428; 162246953
• PubChem CID: 2734399

理论计算性质

• Acid pKa: 3.7690747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8995821
• LogD (pH = 7.4): 0.35533914
• Log P: 3.6316512
• 摩尔折射率: 125.2745 cm^3
• 极化性: 49.90869 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C26H30N2O6

详细说明

Sigma Aldrich - 90976

Other Notes
用于制备水溶性高螺旋肽的氨基酸1
包装
500 mg in poly tube

Toronto Research Chemicals - B619250

N-Boc-amino-(4-N-Fmoc-piperidinyl)carboxylic acid is used in the preparation of synthetic peptide amides as kappa opioid receptor agonists for treatment of pain, pruritis and inflammation associated with a variety of diseases.

参考文献

• Ghosh, S., et al.: J. Med. Chem., 49, 2669 (2006)