Table 1.

Chemical structure and predicted binding free energy values (ΔG*) of the most promising β-amido boronic acids.

Compound	R1	R2	ΔG* (Kcal/mol)
3a	2-aminocarbonyl-ethyl	-Cy	−64.9 ± 6.2
3b	2-aminocarbonylethyl	-tBu	−42.7 ± 5.7
3c	2-aminocarbonylethyl	-Bn	−70.5 ± 6.4
3d	phenyl	-Cy	−48.8 ± 8.0
3ea	3-aminocarbonylpropyl	-Bn	−68.1 ± 7.4
3eb	3-aminocarbonylpropyl	-Bn	−56.5 ± 8.1
3f	3-aminocarbonylpropyl	-tBu	−66.0 ± 4.3
3g	3-aminocarbonylpropyl	-Cy	−69.5 ± 7.7
3h	4-[(2S)-2-aminopropyl]phenol	-Bn	−58.4 ± 5.0