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N-carboxyanthranilic acid, N-{2-[alpha-(carboxyamino)-p-toluamido]ethyl} ester, 1-(4-hydroxybutyl)ester, 1-(benzyl terephthalate) N-tert-butyl ester

View entire compound with spectra: 2 NMR, and 1 FTIR

N-carboxyanthranilic acid, N-{2-[alpha-(carboxyamino)-p-toluamido]ethyl} ester, 1-(4-hydroxybutyl)ester, 1-(benzyl terephthalate) N-tert-butyl ester
SpectraBase Compound ID AUewL5KzEQN
InChI InChI=1S/C42H45N3O11/c1-42(2,3)56-40(50)44-27-29-15-17-31(18-16-29)36(46)43-23-26-54-41(51)45-35-14-8-7-13-34(35)39(49)53-25-10-9-24-52-37(47)32-19-21-33(22-20-32)38(48)55-28-30-11-5-4-6-12-30/h4-8,11-22H,9-10,23-28H2,1-3H3,(H,43,46)(H,44,50)(H,45,51)
InChIKey IUETWAVQJXELHD-UHFFFAOYSA-N
Mol Weight 767.8 g/mol
Molecular Formula C42H45N3O11
Exact Mass 767.305409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2aATmW8cNvj
Name N-Carboxyanthranilic acid, N-{2-[alpha-(carboxyamino)-p-toluamido]ethyl} ester, 1-(4-hydroxybutyl)ester, 1-(benzyl terephthalate) N-tert-butyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 767.305409270 u
Formula C42H45N3O11
InChI InChI=1S/C42H45N3O11/c1-42(2,3)56-40(50)44-27-29-15-17-31(18-16-29)36(46)43-23-26-54-41(51)45-35-14-8-7-13-34(35)39(49)53-25-10-9-24-52-37(47)32-19-21-33(22-20-32)38(48)55-28-30-11-5-4-6-12-30/h4-8,11-22H,9-10,23-28H2,1-3H3,(H,43,46)(H,44,50)(H,45,51)
InChIKey IUETWAVQJXELHD-UHFFFAOYSA-N
SMILES N(C(C1=CC=C(CNC(OC(C)(C)C)=O)C=C1)=O)CCOC(NC=1C=CC=CC1C(=O)OCCCCOC(C=1C=CC(=CC1)C(OCC=1C=CC=CC1)=O)=O)=O