methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidin-3-yl]carbonylamino]butanoate

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidin-3-yl]carbonylamino]butanoate Openeye Name: methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate CAS Name: (2S)-2-[[[(3S)-1-[anilino(oxo)methyl]-3-piperidinyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate Traditional Name: (2S)-4-(methylthio)-2-[[(3S)-1-(phenylcarbamoyl)nipecotoyl]amino]butyric acid methyl ester Formula: C19H27N3O4S MolecularWeight: 393.50038

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1CCCN(C1)C(=O)NC2=CC=CC=C2

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)[C@H]1CCCN(C1)C(=O)NC2=CC=CC=C2

InChI

InChI=1S/C19H27N3O4S/c1-26-18(24)16(10-12-27-2)21-17(23)14-7-6-11-22(13-14)19(25)20-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,20,25)(H,21,23)/t14-,16-/m0/s1