[1,2,3,4,5,6-13C6,3',3',4',4'-2H4]Dimethyl -p-trifluoroacetamidobenzoyl-L-glutamate

SpectraBase Compound ID	5A8UrnbLyAF
InChI	InChI=1S/C16H17F3N2O6/c1-26-12(22)8-7-11(14(24)27-2)21-13(23)9-3-5-10(6-4-9)20-15(25)16(17,18)19/h3-6,11H,7-8H2,1-2H3,(H,20,25)(H,21,23)/t11-/m0/s1/i3+1,4+1,5+1,6+1,7D2,8D2,9+1,10+1
InChIKey	RXRWKOBMLFNNBA-RTTFCLGASA-N Google Search
Mol Weight	400.29 g/mol
Molecular Formula	C1013C6H13D4F3N2O6
Exact Mass	400.149107 g/mol

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SpectraBase Spectrum ID	AY91y622lSl
Name	[1,2,3,4,5,6-13C6,3',3',4',4'-2H4]Dimethyl -p-trifluoroacetamidobenzoyl-L-glutamate
Comments	Original formula: C10[13C]6H13D4F3N2O6
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C16H17F3N2O6
InChI	InChI=1S/C16H17F3N2O6/c1-26-12(22)8-7-11(14(24)27-2)21-13(23)9-3-5-10(6-4-9)20-15(25)16(17,18)19/h3-6,11H,7-8H2,1-2H3,(H,20,25)(H,21,23)/t11-/m0/s1/i3+1,4+1,5+1,6+1,7D2,8D2,9+1,10+1
InChIKey	RXRWKOBMLFNNBA-RTTFCLGASA-N
Molecular Weight	400.294 g/mol
SMILES	N([C@@](C(C(C(=O)OC)([D])[D])([D])[D])(C(=O)OC)[H])C([13c]1[13cH][13cH][13c](NC(C(F)(F)F)=O)[13cH][13cH]1)=O
SPLASH	splash10-00di-0090000000-5ac24b90401086a52b19
Source of Spectrum	KC-0-1322-33
Synonyms	(4S)-2,2,3,3-tetradeuterio-4-[[oxo-[4-[(2,2,2-trifluoro-1-oxoethyl)amino]phenyl]methyl]amino]pentanedioic acid dimethyl ester Dimethyl (4S)-2,2,3,3-tetradeuterio-4-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate Dimethyl (4S)-2,2,3,3-tetradeuterio-4-[[4-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]carbonylamino]pentanedioate
Wiley ID	827971