IPM
Summary
| Name: | 3-ISOPROPYLMALIC ACID |
| Formula: | C7 H12 O5 |
| Formal charge: | 0 |
| Formula weight: | 176.167 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3S)-2-hydroxy-3-(1-methylethyl)butanedioic acid |
| OpenEye OEToolkits | 1.5.0 | (2R,3S)-2-hydroxy-3-propan-2-yl-butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(O)C(C(=O)O)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)[CH]([CH](O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(C(=O)O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1 |
| InChIKey | InChI | 1.03 | RNQHMTFBUSSBJQ-CRCLSJGQSA-N |
