benzyl N-{2-[(2S)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 103288
• 分子式: C25H25N3O6
• 平均质量: 463.4825
• 单一同位素质量: 463.17433554
• SMILES: Cc1cc(=O)oc2c1ccc(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)c2
• Canonical SMILES: O=C(OCc1ccccc1)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C25H25N3O6/c1-16-12-23(30)34-21-13-18(9-10-19(16)21)27-24(31)20-8-5-11-28(20)22(29)14-26-25(32)33-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,26,32)(H,27,31)/t20-/m0/s1
• InChIKey: YWOXKKRKNGWXEG-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-{2-[(2S)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: benzyl N-{2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl}carbamate
• 别名: Z-Gly-Pro-4-methyl-7-coumarinylamide; Z-Gly-Pro 7-amido-4-methylcoumarin; GLYCYL-L-PROLINE 4-METHYL-COUMARYL-7-AMIDE; Z-Gly-Pro-AMC; Z-GP-AMC; Z-Gly-Pro-7-Amino-4-Methylcoumarin

登记号

• CAS号: 68542-93-8
• MDL号: MFCD00038082
• Beilstein号: 466316
• PubChem SID: 162090448; 24890280
• PubChem CID: 125702

理论计算性质

• Acid pKa: 12.80138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.295092
• LogD (pH = 7.4): 2.2950907
• Log P: 2.295092
• 摩尔折射率: 124.7198 cm^3
• 极化性: 47.328156 Å^3
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 96-102 °C(lit.)
• 比旋光度: [α]20/D -123±6°, c = 1% in DMF

安全信息

• 保存条件: 0°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (TLC)
• 级别: for fluorescence
• 适用性: in accordance for fluorescence
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C25H25N3O6

详细说明

MP Biomedicals - 02151203

Substrate for X-prolyl dipeptidyl-aminopeptidase

Sigma Aldrich - 96280

Other Notes
Fluorogenic substrate for post-proline cleaving enzyme (prolyl endopeptidase1

参考文献

• Imai, K., et al., J. Biochem. (Tokyo), 93: 431, (1983).