methyl (2S)-4-methylsulfanyl-2-[[3-nitro-4-[(phenylmethyl)amino]phenyl]carbonylamino]butanoate

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[[3-nitro-4-[(phenylmethyl)amino]phenyl]carbonylamino]butanoate Openeye Name: methyl (2S)-2-[[4-(benzylamino)-3-nitro-benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-4-(methylthio)-2-[[[3-nitro-4-[(phenylmethyl)amino]phenyl]-oxomethyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-(benzylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[4-(benzylamino)-3-nitro-benzoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C20H23N3O5S MolecularWeight: 417.47872

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=CC(=C(C=C1)NCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=CC(=C(C=C1)NCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O5S/c1-28-20(25)17(10-11-29-2)22-19(24)15-8-9-16(18(12-15)23(26)27)21-13-14-6-4-3-5-7-14/h3-9,12,17,21H,10-11,13H2,1-2H3,(H,22,24)/t17-/m0/s1