tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamate

• ChemBase编号: 103073
• 分子式: C33H43N7O8
• 平均质量: 665.73662
• 单一同位素质量: 665.31731137
• SMILES: Cc1cc(=O)oc2cc(NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)ccc12
• Canonical SMILES: OCC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H43N7O8/c1-19-15-27(42)47-26-17-21(12-13-22(19)26)37-28(43)23(11-8-14-36-31(34)35)38-30(45)25(18-41)39-29(44)24(16-20-9-6-5-7-10-20)40-32(46)48-33(2,3)4/h5-7,9-10,12-13,15,17,23-25,41H,8,11,14,16,18H2,1-4H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)(H4,34,35,36)
• InChIKey: JLKJMNJZJBEYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamate
• IUPAC传统名: tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamate
• 别名: Boc-Phe-Ser-Arg-7-amido-4-methylcoumarin; Boc-Phe-Ser-Arg-AMC; N-α-t-BOC-L-PHE-L-SER-L-ARG-4-METHYLCOUMARYL-7-AMIDE

登记号

• CAS号: 73554-90-2
• MDL号: MFCD00038451
• PubChem SID: 162089810; 24891907
• PubChem CID: 4080853

理论计算性质

• Acid pKa: 11.4476595
• 质子受体: 9
• 质子供体: 8
• LogD (pH = 5.5): -1.332036
• LogD (pH = 7.4): -1.3251739
• Log P: 0.34480786
• 摩尔折射率: 187.6035 cm^3
• 极化性: 67.68003 Å^3
• 极化表面积: 234.06 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C, Protect from light
• 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

详细说明

MP Biomedicals - 02150505

Fluorogenic substrate for trypsin