76V
Summary
| Name: | N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ISOLEUCINE |
| Synonyms: | CA076 N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-ISOLEUCINE |
| Formula: | C18 H30 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 386.44 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-isoleucine |
| OpenEye OEToolkits | 1.5.0 | (2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxiran-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C(=O)O)C(C)CC)C(C)CC)C1OC1C(=O)OCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O |
| SMILES | CACTVS | 3.341 | CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(=O)N[CH]([CH](C)CC)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C1C(O1)C(=O)OCC |
| InChI | InChI | 1.03 | InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | CFABOFMUPCWOPC-LHEWDLALSA-N |
