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N2-[4-[[(benzyloxy)carbonyl)methylamino]benzoyl]-N5-[(1,1,dimethylethoy)carbonyl]-dl-4,4,difluoroornithine tert-butyl ester

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

N2-[4-[[(benzyloxy)carbonyl)methylamino]benzoyl]-N5-[(1,1,dimethylethoy)carbonyl]-dl-4,4,difluoroornithine tert-butyl ester
SpectraBase Compound ID Jrzi59ttfyc
InChI InChI=1S/C30H39F2N3O7/c1-28(2,3)41-25(37)23(17-30(31,32)19-33-26(38)42-29(4,5)6)34-24(36)21-13-15-22(16-14-21)35(7)27(39)40-18-20-11-9-8-10-12-20/h8-16,23H,17-19H2,1-7H3,(H,33,38)(H,34,36)
InChIKey ANYKQWWNJJYTQH-UHFFFAOYSA-N
Mol Weight 591.7 g/mol
Molecular Formula C30H39F2N3O7
Exact Mass 591.275607 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6RD5TLydUQr
Name N2-[4-[[(benzyloxy)carbonyl)methylamino]benzoyl]-N5-[(1,1,dimethylethoy)carbonyl]-dl-4,4,difluoroornithine tert-butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 591.275606927 u
Formula C30H39F2N3O7
InChI InChI=1S/C30H39F2N3O7/c1-28(2,3)41-25(37)23(17-30(31,32)19-33-26(38)42-29(4,5)6)34-24(36)21-13-15-22(16-14-21)35(7)27(39)40-18-20-11-9-8-10-12-20/h8-16,23H,17-19H2,1-7H3,(H,33,38)(H,34,36)
InChIKey ANYKQWWNJJYTQH-UHFFFAOYSA-N
Molecular Weight 591.653 g/mol
SMILES C(N(C1=CC=C(C(NC(C(OC(C)(C)C)=O)CC(CNC(OC(C)(C)C)=O)(F)F)=O)C=C1)C)(OCC1=CC=CC=C1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.963015