(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 106400
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: Cc1cc(=O)oc2c1ccc(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)c2
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H25N3O4/c1-15-12-22(28)31-21-14-17(9-10-18(15)21)26-23(29)20-8-5-11-27(20)24(30)19(25)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,19-20H,5,8,11,13,25H2,1H3,(H,26,29)/t19-,20-/m0/s1
• InChIKey: NAUIPPHZZPGRBF-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide
• 别名: Phe-Pro-AMC; FP-AMC; Phe-Pro-7-Amino-4-Methylcoumarin

登记号

• PubChem SID: 162105438
• PubChem CID: 25108597

理论计算性质

• Acid pKa: 13.015556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21301273
• LogD (pH = 7.4): 1.8809128
• Log P: 2.3575718
• 摩尔折射率: 118.1527 cm^3
• 极化性: 45.070347 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 03AMC037

A fluorogenic substrate for DPP-II and DPP-IV.

参考文献

• Sannes, P.L. et al., J. Histochem. and Cytochem., 34:983 (1986) (DPP-II).
• Smid, J.R. et al., Anat. Res., 233:394 (1992) (DPP-II).
• Loch, N. et al., Eur. J. Biochem., 210:161 (1992) (DPP-IV).
• Smith, R.E. et al., Histochem. J., 24:637 (1992) (DPP-IV).