Molecule ID: mol31856
SMILES: CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChI: InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21+,22-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.68 | OCHEM | 1 » 0 |
| 3.68 | OCHEM | 1 » 0 |
| 3.68 | OCHEM | 1 » 0 |
| 7.77 | OCHEM | 0 » -1 |
| 7.77 | OCHEM | 0 » -1 |
| 7.77 | OCHEM | 0 » -1 |
| 9.89 | OCHEM | -1 » -2 |
| 9.89 | OCHEM | -1 » -2 |