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L-Phenylalanine, N-[N-(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)-L-alanyl]-, methyl ester

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L-Phenylalanine, N-[N-(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)-L-alanyl]-, methyl ester
SpectraBase Compound ID 827slZNrKhA
InChI InChI=1S/C17H17F7N2O4/c1-9(25-14(29)15(18,19)16(20,21)17(22,23)24)12(27)26-11(13(28)30-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,25,29)(H,26,27)
InChIKey ZWGDUVWUVVILGY-UHFFFAOYSA-N
Mol Weight 446.32 g/mol
Molecular Formula C17H17F7N2O4
Exact Mass 446.107654 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID m1wcph7KFq
Name L-Phenylalanine, N-[N-(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)-L-alanyl]-, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.107654172 u
Formula C17H17F7N2O4
InChI InChI=1S/C17H17F7N2O4/c1-9(25-14(29)15(18,19)16(20,21)17(22,23)24)12(27)26-11(13(28)30-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,25,29)(H,26,27)
InChIKey ZWGDUVWUVVILGY-UHFFFAOYSA-N
Molecular Weight 446.322 g/mol
SMILES [C@](CC1=CC=CC=C1)(NC([C@@](NC(C(C(C(F)(F)F)(F)F)(F)F)=O)(C)[H])=O)(C(OC)=O)[H]