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N-Tfa-L-prolylisoleucine butyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

N-Tfa-L-prolylisoleucine butyl ester
SpectraBase Compound ID 5pXIQKn1oK1
InChI InChI=1S/C17H27F3N2O4/c1-4-6-10-26-15(24)13(11(3)5-2)21-14(23)12-8-7-9-22(12)16(25)17(18,19)20/h11-13H,4-10H2,1-3H3,(H,21,23)/t11-,12-,13-/m0/s1
InChIKey CSASTIFTWYENJM-AVGNSLFASA-N
Mol Weight 380.41 g/mol
Molecular Formula C17H27F3N2O4
Exact Mass 380.192292 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID QVEAXP0Ofy
Name N-tfa-L-Prolylisoleucine butyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 380.192291842 u
Formula C17H27F3N2O4
InChI InChI=1S/C17H27F3N2O4/c1-4-6-10-26-15(24)13(11(3)5-2)21-14(23)12-8-7-9-22(12)16(25)17(18,19)20/h11-13H,4-10H2,1-3H3,(H,21,23)/t11-,12-,13-/m0/s1
InChIKey CSASTIFTWYENJM-AVGNSLFASA-N
Molecular Weight 380.408 g/mol
SMILES C(N1[C@](C(N[C@](C(=O)OCCCC)([C@](CC)(C)[H])[H])=O)(CCC1)[H])(C(F)(F)F)=O