2H8
Summary
| Name: | (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid |
| Formula: | C14 H24 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 284.351 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3S,4R,5R)-4-acetamido-3-azanyl-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1=CC(N)C(NC(=O)C)C(OC(CC)CC)C1 |
| InChI | InChI | 1.03 | InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h6,10-13H,4-5,7,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | OTOZLTSLQBBOIB-YNEHKIRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)O[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CCC(CC)O[CH]1CC(=C[CH](N)[CH]1NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)OC1CC(=CC(C1NC(=O)C)N)C(=O)O |
