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N-(2,4-dinitrophenyl)-L-3-phenylalanine, ethyl ester

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

N-(2,4-dinitrophenyl)-L-3-phenylalanine, ethyl ester
SpectraBase Compound ID 52TmmTQZWss
InChI InChI=1S/C17H17N3O6/c1-2-26-17(21)15(10-12-6-4-3-5-7-12)18-14-9-8-13(19(22)23)11-16(14)20(24)25/h3-9,11,15,18H,2,10H2,1H3
InChIKey XETZBAPWKWHEOQ-UHFFFAOYSA-N
Mol Weight 359.34 g/mol
Molecular Formula C17H17N3O6
Exact Mass 359.111735 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AIxm8N6r2hG
Name N-(2,4-Dinitrophenyl)-L-3-phenylalanine, ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 359.111735273 u
Formula C17H17N3O6
InChI InChI=1S/C17H17N3O6/c1-2-26-17(21)15(10-12-6-4-3-5-7-12)18-14-9-8-13(19(22)23)11-16(14)20(24)25/h3-9,11,15,18H,2,10H2,1H3
InChIKey XETZBAPWKWHEOQ-UHFFFAOYSA-N
Molecular Weight 359.338 g/mol
SMILES N(C(CC=1C=CC=CC1)C(OCC)=O)C=1C=CC(=CC1N(=O)=O)N(=O)=O