2-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3,5-dinitro-benzoic acid

Systemtic Name: 2-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3,5-dinitro-benzoic acid Openeye Name: 2-[[(1S)-2-ethoxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-3,5-dinitro-benzoic acid CAS Name: 2-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid IUPAC Name: 2-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid Traditional Name: 2-[[(1S)-2-ethoxy-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-3,5-dinitro-benzoic acid Formula: C18H17N3O9 MolecularWeight: 419.34228

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC1=CC=C(C=C1)O)NC2=C(C=C(C=C2C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC2=C(C=C(C=C2C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H17N3O9/c1-2-30-18(25)14(7-10-3-5-12(22)6-4-10)19-16-13(17(23)24)8-11(20(26)27)9-15(16)21(28)29/h3-6,8-9,14,19,22H,2,7H2,1H3,(H,23,24)/t14-/m0/s1