The grafting of gluconic acid structural fragments onto polyaspartic acid (PASP) was undertaken to synthesize polyaspartic acid derivatives (PASP/DGL/ED). We used two methods to study the structures of the samples: Fourier transform infrared (FTIR) and nuclear magnetic resonance
1
H (NMR). Furthermore, the scale inhibition, corrosion inhibition, and antimicrobial properties of PASP/DGL/ED were evaluated. The inhibitory effects of PASP/DGL/ED on CaCO
3
, CaSO
4
, and Ca
3
(PO
4
)
2
scaling were investigated by scanning electron microscopy (SEM) and X-ray diffractometry (XRD). At a certain concentration, PASP/DGL/ED demonstrated significant inhibitory effects, with nearly 80% inhibition of CaCO
3
scale at 30 mg/L, 100% inhibition of CaSO
4
scale at 5 mg/L, and 100% inhibition of Ca
3
(PO
4
)
2
scale at 11 mg/L. These results indicate that PASP/DGL/ED significantly outperforms traditional scale inhibitors. In addition, the corrosion inhibition efficiency of PASP/DGL/ED on carbon steel was found to exceed 60% at 30 mg/L, and it was effective in inhibiting
E. coli
. And the biodegradation rate of PASP/DGL/ED was 95.27% at day 28. Molecular dynamics simulations and quantum chemical calculations were conducted to determine the inhibitory mechanism of PASP/DGL/ED. The multifunctional water treatment agent PASP/DGL/ED integrates the functions of scale inhibition, antibacterial, and corrosion inhibition, and its potential application in the industrial field lays a solid foundation.