3-({5-amino-1-[(naphthalen-2-yl)carbamoyl]pentyl}carbamoyl)-3-(2-{2-[2-(2-aminoacetamido)-3-carboxypropanamido]-3-carboxypropanamido}-3-carboxypropanamido)propanoic acid

• ChemBase编号: 104802
• 分子式: C34H44N8O14
• 平均质量: 788.75836
• 单一同位素质量: 788.29769813
• SMILES: NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)Nc1ccc2ccccc2c1
• Canonical SMILES: NCCCCC(C(=O)Nc1ccc2c(c1)cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C34H44N8O14/c35-10-4-3-7-20(30(52)37-19-9-8-17-5-1-2-6-18(17)11-19)39-32(54)22(13-27(46)47)41-34(56)24(15-29(50)51)42-33(55)23(14-28(48)49)40-31(53)21(12-26(44)45)38-25(43)16-36/h1-2,5-6,8-9,11,20-24H,3-4,7,10,12-16,35-36H2,(H,37,52)(H,38,43)(H,39,54)(H,40,53)(H,41,56)(H,42,55)(H,44,45)(H,46,47)(H,48,49)(H,50,51)
• InChIKey: QLLWULMEPVZWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-amino-1-[(naphthalen-2-yl)carbamoyl]pentyl}carbamoyl)-3-(2-{2-[2-(2-aminoacetamido)-3-carboxypropanamido]-3-carboxypropanamido}-3-carboxypropanamido)propanoic acid
• IUPAC传统名: 3-({5-amino-1-[(naphthalen-2-yl)carbamoyl]pentyl}carbamoyl)-3-(2-{2-[2-(2-aminoacetamido)-3-carboxypropanamido]-3-carboxypropanamido}-3-carboxypropanamido)propanoic acid
• 别名: Gly-Asp-Asp-Asp-Asp-Lys-β-naphthylamide; GLY-ASP-ASP-ASP-ASP-LYS β-NAPHTHYLAMIDE

登记号

• CAS号: 70023-02-8
• MDL号: MFCD00083712
• PubChem SID: 24895202; 162091785
• PubChem CID: 4550376

理论计算性质

• Acid pKa: 2.788209
• 质子受体: 16
• 质子供体: 12
• LogD (pH = 5.5): -11.924954
• LogD (pH = 7.4): -15.26383
• Log P: -9.117521
• 摩尔折射率: 188.6717 cm^3
• 极化性: 74.75502 Å^3
• 极化表面积: 375.84 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 40
• 安全公开号: 22-36
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H351
• GHS警示性声明: P281
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)

详细说明

MP Biomedicals - 02157235

A sensitive and specific fluorogenic substrate for enterokinase.

Sigma Aldrich - G5261

Substrates
A sensitive and specific fluorogenic substrate for enterokinase.

参考文献

• Antonowicz, I., et al., Clin. Chim. Acta, 101: 69, (1980).