tert-butyl N-[(2S)-1-[(2-azanyl-5-nitro-phenyl)amino]-3-phenylmethoxy-1-sulfanylidene-propan-2-yl]carbamate

Systemtic Name: tert-butyl N-[(2S)-1-[(2-azanyl-5-nitro-phenyl)amino]-3-phenylmethoxy-1-sulfanylidene-propan-2-yl]carbamate Openeye Name: tert-butyl N-[(1S)-2-(2-amino-5-nitro-anilino)-1-(benzyloxymethyl)-2-thioxo-ethyl]carbamate CAS Name: N-[(2S)-1-(2-amino-5-nitroanilino)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(2S)-1-(2-amino-5-nitroanilino)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate Traditional Name: N-[(1S)-2-(2-amino-5-nitro-anilino)-1-(benzoxymethyl)-2-thioxo-ethyl]carbamic acid tert-butyl ester Formula: C21H26N4O5S MolecularWeight: 446.51994

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC(COCC1=CC=CC=C1)C(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])N

Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](COCC1=CC=CC=C1)C(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])N

InChI

InChI=1S/C21H26N4O5S/c1-21(2,3)30-20(26)24-18(13-29-12-14-7-5-4-6-8-14)19(31)23-17-11-15(25(27)28)9-10-16(17)22/h4-11,18H,12-13,22H2,1-3H3,(H,23,31)(H,24,26)/t18-/m0/s1