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Summary
Name:N-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline
Synonyms:CA030
Formula:C17 H26 N2 O7
Formal charge:0
Formula weight:370.398 Da
Component type:peptide-like

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{[(2R,3R)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-proline
OpenEye OEToolkits1.6.1(2S)-1-[(2S,3S)-2-[[(2R,3R)-3-ethoxycarbonyloxiran-2-yl]carbonylamino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC(C(=O)N1C(C(=O)O)CCC1)C(C)CC)C2OC2C(=O)OCC
SMILES_CANONICALCACTVS3.352CCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(O)=O
SMILESCACTVS3.352CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(=O)N2CCC[CH]2C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H]2[C@@H](O2)C(=O)OCC
SMILESOpenEye OEToolkits1.7.0CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)C2C(O2)C(=O)OCC
InChIInChI1.03InChI=1S/C17H26N2O7/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23)/t9-,10-,11-,12+,13+/m0/s1
InChIKeyInChI1.03RFNNDNGXWCBNGK-JZRPKSSGSA-N

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건을2024-08-07부터공개중

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