VPM
Summary
| Name: | (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid |
| Formula: | C7 H12 O5 |
| Formal charge: | 0 |
| Formula weight: | 176.167 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-oxidanyl-2-propan-2-yl-butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(O)(CC(=O)O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | BITYXLXUCSKTJS-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@](O)(CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[C](O)(CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@](CC(=O)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(CC(=O)O)(C(=O)O)O |
