18W
Summary
| Name: | 3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid |
| Formula: | C20 H22 N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 434.397 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid |
| OpenEye OEToolkits | 1.7.6 | 3-[4-(2-hydroxy-2-oxoethyl)-2-[(Z)-[3-(2-hydroxy-2-oxoethyl)-4-(3-hydroxy-3-oxopropyl)-5-oxidanylidene-pyrrol-2-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2C(=C(\C(=C\c1c(c(c(n1)C)CC(=O)O)CCC(=O)O)N2)CC(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H22N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h8,21H,2-7H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/b15-8- |
| InChIKey | InChI | 1.03 | MBSNQHZDABRTAT-NVNXTCNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1[nH]c(/C=C/2NC(=O)C(=C/2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O |
| SMILES | CACTVS | 3.370 | Cc1[nH]c(C=C2NC(=O)C(=C2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c([nH]1)/C=C\2/C(=C(C(=O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c([nH]1)C=C2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O |
