042
Summary
Name: | N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-THREONYL-L-ISOLEUCINE |
Synonyms: | CA042 N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-THREONYL-L-ISOLEUCINE |
Formula: | C16 H26 N2 O8 |
Formal charge: | 0 |
Formula weight: | 374.386 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-threonyl-L-isoleucine |
OpenEye OEToolkits | 1.5.0 | (2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-3-ethoxycarbonyloxiran-2-yl]carbonylamino]-3-hydroxy-butanoyl]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(O)C)C1OC1C(=O)OCC |
SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)O)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)O)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)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC |
SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(C(=O)O)NC(=O)C(C(C)O)NC(=O)C1C(O1)C(=O)OCC |
InChI | InChI | 1.03 | InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1 |
InChIKey | InChI | 1.03 | QMPAEYUADYAXIX-XFVKVHEMSA-N |