75V
Summary
| Name: | N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ALANINE |
| Synonyms: | CA075 N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-ALANINE |
| Formula: | C15 H24 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 344.36 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-alanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxiran-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C(=O)O)C)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)C(O)=O |
| SMILES | CACTVS | 3.341 | CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(=O)N[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)[C@@H](C(=O)N[C@@H](C)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(=O)O)NC(=O)C1C(O1)C(=O)OCC |
| InChI | InChI | 1.03 | InChI=1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | FCCIQOJEDMDETP-QHZLYTNSSA-N |
