ENW
Summary
| Name: | 2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate |
| Synonyms: | Fluoroacetyl oxa(dethia)-pantetheine |
| Formula: | C13 H23 F N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 322.33 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate |
| OpenEye OEToolkits | 1.7.0 | 2-[3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl 2-fluoroethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCCNC(=O)CCNC(=O)C(O)C(C)(C)CO)CF |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCOC(=O)CF |
| SMILES | CACTVS | 3.370 | CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCOC(=O)CF |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(CO)[C@@H](C(=O)NCCC(=O)NCCOC(=O)CF)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(CO)C(C(=O)NCCC(=O)NCCOC(=O)CF)O |
| InChI | InChI | 1.03 | InChI=1S/C13H23FN2O6/c1-13(2,8-17)11(20)12(21)16-4-3-9(18)15-5-6-22-10(19)7-14/h11,17,20H,3-8H2,1-2H3,(H,15,18)(H,16,21)/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | ONWRIDRSVIZQIL-LLVKDONJSA-N |
