(4-nitrophenyl)methyl (2S)-2-[(4-nitrophenyl)methoxycarbonylamino]-3-sulfanyl-propanoate

Systemtic Name: (4-nitrophenyl)methyl (2S)-2-[(4-nitrophenyl)methoxycarbonylamino]-3-sulfanyl-propanoate Openeye Name: (4-nitrophenyl)methyl (2S)-2-[(4-nitrophenyl)methoxycarbonylamino]-3-sulfanyl-propanoate CAS Name: (2S)-3-mercapto-2-[[(4-nitrophenyl)methoxy-oxomethyl]amino]propanoic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl (2S)-2-[(4-nitrophenyl)methoxycarbonylamino]-3-sulfanylpropanoate Traditional Name: (2S)-3-mercapto-2-[(4-nitrobenzyl)oxycarbonylamino]propionic acid (4-nitrobenzyl) ester Formula: C18H17N3O8S MolecularWeight: 435.40788

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1COC(=O)C(CS)NC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1COC(=O)[C@@H](CS)NC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H17N3O8S/c22-17(28-9-12-1-5-14(6-2-12)20(24)25)16(11-30)19-18(23)29-10-13-3-7-15(8-4-13)21(26)27/h1-8,16,30H,9-11H2,(H,19,23)/t16-/m1/s1