161
Summary
| Name: | 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID |
| Formula: | C20 H20 N2 O9 S |
| Formal charge: | 0 |
| Formula weight: | 464.446 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-[(4-{[(1S)-1-(carboxymethyl)-2-oxopropyl]carbamoyl}benzyl)sulfamoyl]-2-hydroxybenzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-hydroxy-5-[[4-[[(3S)-1-hydroxy-1,4-dioxo-pentan-3-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1cc(ccc1O)S(=O)(=O)NCc2ccc(C(=O)NC(C(=O)C)CC(=O)O)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)[C@H](CC(O)=O)NC(=O)c1ccc(CN[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1 |
| SMILES | CACTVS | 3.341 | CC(=O)[CH](CC(O)=O)NC(=O)c1ccc(CN[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(cc1)CNS(=O)(=O)c2ccc(c(c2)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)C(CC(=O)O)NC(=O)c1ccc(cc1)CNS(=O)(=O)c2ccc(c(c2)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | LBAHOXPDTNUYCX-INIZCTEOSA-N |
