4CS
Summary
| Name: | (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID |
| Synonyms: | ECTOINE |
| Formula: | C6 H10 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 142.156 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1N=C(NCC1)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=N[C@@H](CCN1)C(O)=O |
| SMILES | CACTVS | 3.341 | CC1=N[CH](CCN1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=N[C@@H](CCN1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=NC(CCN1)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | WQXNXVUDBPYKBA-YFKPBYRVSA-N |
