XKC
Summary
| Name: | (2R)-2-hydroxy-2-[2-(2-methoxy-5-methylpyridin-3-yl)ethyl]butanedioic acid |
| Formula: | C13 H17 N O6 |
| Formal charge: | 0 |
| Formula weight: | 283.277 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-hydroxy-2-[2-(2-methoxy-5-methylpyridin-3-yl)ethyl]butanedioic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[2-(2-methoxy-5-methyl-pyridin-3-yl)ethyl]-2-oxidanyl-butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/m1/s1 |
| InChIKey | InChI | 1.06 | FGYMJXFSHBLHLW-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1ncc(C)cc1CC[C](O)(CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(nc1)OC)CC[C@@](CC(=O)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(nc1)OC)CCC(CC(=O)O)(C(=O)O)O |
