(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(4-hydroxyphenyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide

• ChemBase编号: 106403
• 分子式: C22H23N3O6
• 平均质量: 425.43452
• 单一同位素质量: 425.15868547
• SMILES: Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](N)CO)c2
• Canonical SMILES: OC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1ccc(cc1)O)N
• InChI: InChI=1S/C22H23N3O6/c1-12-8-20(28)31-19-10-14(4-7-16(12)19)24-22(30)18(25-21(29)17(23)11-26)9-13-2-5-15(27)6-3-13/h2-8,10,17-18,26-27H,9,11,23H2,1H3,(H,24,30)(H,25,29)/t17-,18-/m0/s1
• InChIKey: IZBGRBDFCWTGBH-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(4-hydroxyphenyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide
• IUPAC传统名: (2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(4-hydroxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
• 别名: Ser-Tyr-AMC; SY-AMC; Ser-Tyr-7-Amino-4-Methylcoumarin

登记号

• PubChem SID: 162105574
• PubChem CID: 24802512

理论计算性质

• Acid pKa: 9.506954
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.2746508
• LogD (pH = 7.4): 0.350532
• Log P: 0.6017832
• 摩尔折射率: 113.9882 cm^3
• 极化性: 43.382504 Å^3
• 极化表面积: 150.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 03AMC041

A fluorogenic substrate for DPP-I (Cathepsin C).

参考文献

• McGuire, J.M. et al., J. Biol. Chem., 268(4):2458 (1993).