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N-(N-Pentyl)-N-trifluoroacetyl-L-phenylalanine, N-pentyl ester

View entire compound with spectra: 1 NMR

N-(N-Pentyl)-N-trifluoroacetyl-L-phenylalanine, N-pentyl ester
SpectraBase Compound ID 4Mz8DNDq9PR
InChI InChI=1S/C21H30F3NO3/c1-3-5-10-14-25(20(27)21(22,23)24)18(16-17-12-8-7-9-13-17)19(26)28-15-11-6-4-2/h7-9,12-13,18H,3-6,10-11,14-16H2,1-2H3
InChIKey CPUBYQYDMSLAIG-UHFFFAOYSA-N
Mol Weight 401.47 g/mol
Molecular Formula C21H30F3NO3
Exact Mass 401.217778 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID K6FVBGi8hcW
Name N-(N-Pentyl)-N-trifluoroacetyl-L-phenylalanine, N-pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 401.217778316 u
Formula C21H30F3NO3
InChI InChI=1S/C21H30F3NO3/c1-3-5-10-14-25(20(27)21(22,23)24)18(16-17-12-8-7-9-13-17)19(26)28-15-11-6-4-2/h7-9,12-13,18H,3-6,10-11,14-16H2,1-2H3
InChIKey CPUBYQYDMSLAIG-UHFFFAOYSA-N
Molecular Weight 401.470 g/mol
SMILES C1=C(C=CC=C1)CC(C(OCCCCC)=O)N(C(C(F)(F)F)=O)CCCCC