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3-(4-Amino-phenyl)-2-(toluene-4-sulfonylamino)-propionic acid

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

3-(4-Amino-phenyl)-2-(toluene-4-sulfonylamino)-propionic acid
SpectraBase Compound ID LWIktXwwJ9s
InChI InChI=1S/C16H18N2O4S/c1-11-2-8-14(9-3-11)23(21,22)18-15(16(19)20)10-12-4-6-13(17)7-5-12/h2-9,15,18H,10,17H2,1H3,(H,19,20)
InChIKey VVZFLNJFDDKRRM-UHFFFAOYSA-N
Mol Weight 334.39 g/mol
Molecular Formula C16H18N2O4S
Exact Mass 334.098728 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GtUHTYbohul
Name 3-(4-Amino-phenyl)-2-(toluene-4-sulfonylamino)-propionic acid
Comments Computed using HOSE algorithm
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Exact Mass 334.098728238 u
Formula C16H18N2O4S
InChI InChI=1S/C16H18N2O4S/c1-11-2-8-14(9-3-11)23(21,22)18-15(16(19)20)10-12-4-6-13(17)7-5-12/h2-9,15,18H,10,17H2,1H3,(H,19,20)
InChIKey VVZFLNJFDDKRRM-UHFFFAOYSA-N
Molecular Weight 334.390 g/mol
SMILES C(NS(C1=CC=C(C=C1)C)(=O)=O)(C(=O)O)CC1=CC=C(C=C1)N