(3S)-3-amino-3-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}propanoic acid

• ChemBase编号: 106272
• 分子式: C14H11F3N2O5
• 平均质量: 344.2427496
• 单一同位素质量: 344.06200612
• SMILES: N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: OC(=O)C[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)N
• InChI: InChI=1S/C14H11F3N2O5/c15-14(16,17)8-4-12(22)24-10-3-6(1-2-7(8)10)19-13(23)9(18)5-11(20)21/h1-4,9H,5,18H2,(H,19,23)(H,20,21)/t9-/m0/s1
• InChIKey: WNRFQOLUSQQSBY-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-amino-3-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}propanoic acid
• IUPAC传统名: (3S)-3-amino-3-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}propanoic acid
• 别名: Asp-AFC; D-AFC; L-Asp-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105927
• PubChem CID: 25108494

理论计算性质

• Acid pKa: 3.0213702
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5758888
• LogD (pH = 7.4): -1.6163028
• Log P: -1.5762799
• 摩尔折射率: 75.5151 cm^3
• 极化性: 27.76851 Å^3
• 极化表面积: 118.72 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 - 03AFC003

A fluorogenic substrate for Trypsin.

参考文献

• Smith, G.P. et al., Biochem. Biophys. Acta., 719:532 (1982).