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
Molecular weight:374.386 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-threonyl-L-isoleucine
OpenEye OEToolkits1.5.0(2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-3-ethoxycarbonyloxiran-2-yl]carbonylamino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC(C(=O)NC(C(=O)O)C(C)CC)C(O)C)C1OC1C(=O)OCC
SMILES_CANONICALCACTVS3.341CCOC(=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
SMILESCACTVS3.341CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)O)C(=O)N[CH]([CH](C)CC)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC[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
SMILESOpenEye OEToolkits1.5.0CCC(C)C(C(=O)O)NC(=O)C(C(C)O)NC(=O)C1C(O1)C(=O)OCC
InChIInChI1.03InChI=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
InChIKeyInChI1.03QMPAEYUADYAXIX-XFVKVHEMSA-N
167518
PDB entries from 2020-08-12