methyl (2S)-2-[[3-(1H-imidazol-5-ylmethylamino)phenyl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[3-(1H-imidazol-5-ylmethylamino)phenyl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[3-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[3-(1H-imidazol-5-ylmethylamino)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[3-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[3-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C17H22N4O3S MolecularWeight: 362.44658

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=CC(=CC=C1)NCC2=CN=CN2

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=CC(=CC=C1)NCC2=CN=CN2

InChI

InChI=1S/C17H22N4O3S/c1-24-17(23)15(6-7-25-2)21-16(22)12-4-3-5-13(8-12)19-10-14-9-18-11-20-14/h3-5,8-9,11,15,19H,6-7,10H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1