ethyl (2S)-5-carbamimidamido-2-(phenylformamido)pentanoate hydrochloride

• ChemBase编号: 73350
• 分子式: C15H23ClN4O3
• 平均质量: 342.82112
• 单一同位素质量: 342.1458683
• SMILES: N([C@H](C(=O)OCC)CCCNC(=N)N)C(=O)c1ccccc1.Cl
• Canonical SMILES: CCOC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=N)N.Cl
• InChI: InChI=1S/C15H22N4O3.ClH/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11;/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18);1H/t12-;/m0./s1
• InChIKey: HIXDELXKSSLIKB-YDALLXLXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2S)-5-carbamimidamido-2-(phenylformamido)pentanoate hydrochloride
• IUPAC传统名: ethyl (2S)-5-carbamimidamido-2-(phenylformamido)pentanoate hydrochloride
• 别名: N-α-苄基-L-精氨酸乙酯盐酸盐; Ethyl (2S)-2-(benzoylamino)-5-guanidinopentanoate hydrochloride; Ethyl (2S)-2-(benzoylamino)-5-carbamimidamidopentanoate hydrochloride; N2-Benzoyl-L-arginine ethyl ester hydrochloride; Nα-Benzoyl-L-arginine ethyl ester hydrochloride; N-alpha-Benzoyl-L-arginine ethyl ester hydrochloride; Ethyl N-benzoyl-L-argininate hydrochloride; BAEE; Bz-Arg-Oet • HCl; α-N-BENZOYL-L-ARGININE ETHYL ESTER HYDROCHLORIDE

登记号

• CAS号: 2645-08-1
• EC号: 220-157-0
• MDL号: MFCD00012579
• Beilstein号: 3781694
• PubChem SID: 162038270; 24891777
• PubChem CID: 2723604

理论计算性质

• Acid pKa: 15.026189
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.7286516
• LogD (pH = 7.4): -1.7258435
• Log P: 0.68677163
• 摩尔折射率: 93.5551 cm^3
• 极化性: 31.691725 Å^3
• 极化表面积: 117.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 127-131°C; 127-131°C; 128-130 °C; 128-130°C
• 比旋光度: [α]20/D -17±1°, c = 2% in H2O

安全信息

• 保存条件: 0°C, Desiccate
• 保存注意事项: Hygroscopic; Irritant/Keep Cold/Hygroscopic
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (AT); 98%; 99%
• 燃烧残渣: ≤0.05%
• Empirical Formula (Hill Notation): C15H22N4O3 · HCl

详细说明

MP Biomedicals - 02100088

Hydrochloride
Crystalline
Substrate for trypsin^1 and papain^2 .

Sigma Aldrich - B4500

Substrates
The prototype substrate for trypsin.

Sigma Aldrich - 12880

Other Notes
Assay of esterase activity of trypsin1,2; thrombin3; subtilisin4; papain5

参考文献

• Schwert, G.W. and Takenaka, Y., Biochem. Biophys. Acta , 16 : 570, (1955)
• Smith, E.L., and Parker, M., J. Biol. Chem. , 233 : 1387, (1958).