AWQ
Summary
| Name: | 3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid |
| Formula: | C11 H15 N O4 |
| Formal charge: | 0 |
| Formula weight: | 225.241 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H15NO4/c1-6-8(3-4-10(13)14)9(5-11(15)16)7(2)12-6/h12H,3-5H2,1-2H3,(H,13,14)(H,15,16) |
| InChIKey | InChI | 1.03 | KJONRYZJTCYQHI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH]c(C)c(CC(O)=O)c1CCC(O)=O |
| SMILES | CACTVS | 3.385 | Cc1[nH]c(C)c(CC(O)=O)c1CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c([nH]1)C)CC(=O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c([nH]1)C)CC(=O)O)CCC(=O)O |
