3-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}propanamido)-3-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]propanoic acid

• ChemBase编号: 106005
• 分子式: C33H39N5O10
• 平均质量: 665.69026
• 单一同位素质量: 665.26969247
• SMILES: CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)Nc1cc2c(cc1)c(C)cc(=O)o2
• Canonical SMILES: OC(=O)CC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C)C
• InChI: InChI=1S/C33H39N5O10/c1-16(2)29(38-32(46)24(35-19(5)39)13-20-6-9-22(40)10-7-20)33(47)34-18(4)30(44)37-25(15-27(41)42)31(45)36-21-8-11-23-17(3)12-28(43)48-26(23)14-21/h6-12,14,16,18,24-25,29,40H,13,15H2,1-5H3,(H,34,47)(H,35,39)(H,36,45)(H,37,44)(H,38,46)(H,41,42)
• InChIKey: YGLOALWHJIANIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}propanamido)-3-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]propanoic acid
• IUPAC传统名: 3-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}propanamido)-3-[(4-methyl-2-oxochromen-7-yl)carbamoyl]propanoic acid
• 别名: Acetyl-YVAD-AMC; IL-1 β Converting Enzyme Fluorogenic Substrate; ICE SUBSTRATE III; Ac-YVAD-AMC; N-Acetyl-Tyr-Val-Ala-Asp-7-amido-4-methylcoumarin

登记号

• CAS号: 149231-65-2
• MDL号: MFCD00171369
• PubChem SID: 162092861; 24890658
• PubChem CID: 4337

理论计算性质

• Acid pKa: 3.697657
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -1.0282798
• LogD (pH = 7.4): -2.5369918
• Log P: 0.77283293
• 摩尔折射率: 171.5141 cm^3
• 极化性: 65.76104 Å^3
• 极化表面积: 229.33 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble10 mM (The solution is stable in the dark at -20 °C for more than 1 month if no water is present.)
• 外观: powder

安全信息

• 保存条件: -20°C
• 德国WGK号: 3
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... CASP1(834), CASP4(837)mouse ... CASP1(12362), CASP4(12363)rat ... CASP1(25166), CASP4(114555)

产品相关信息

• 纯度: ≥97%; ≥99% (TLC)
• 主要成分: Peptide content, ≥80%

详细说明

MP Biomedicals - 02195849

N-Acetyl-Tyr-Val-Ala-Asp-AMC
Purity: >97%
Fluorogenic substrate for ICE.
Excitation = 380 nm; Emission = 460 nm.

Sigma Aldrich - A2452

Amino Acid Sequence
NAc-Tyr-Val-Ala-Asp-AMC
Caution
The lyophilized powder is stable below 0 °C for more than one year if kept dry and protected from light.
Substrates
Fluorogenic substrate for caspase 1 (Km = 14 μM) and caspase 4 (TX), cysteine proteases involved in apoptosis and inflammation.