methyl (2S)-2-[[1-(2-azanyl-3-sulfanyl-propanoyl)piperidin-4-yl]-(phenylcarbonyl)amino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[1-(2-azanyl-3-sulfanyl-propanoyl)piperidin-4-yl]-(phenylcarbonyl)amino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[1-(2-amino-3-sulfanyl-propanoyl)-4-piperidyl]-benzoyl-amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[1-(2-amino-3-mercapto-1-oxopropyl)-4-piperidinyl]-benzoylamino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[1-(2-amino-3-sulfanylpropanoyl)piperidin-4-yl]-benzoylamino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[1-(2-amino-3-mercapto-propanoyl)-4-piperidyl]-benzoyl-amino]-4-(methylthio)butyric acid methyl ester Formula: C21H31N3O4S2 MolecularWeight: 453.61854

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)N(C1CCN(CC1)C(=O)C(CS)N)C(=O)C2=CC=CC=C2

Isomeric SMILES

COC(=O)[C@H](CCSC)N(C1CCN(CC1)C(=O)C(CS)N)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C21H31N3O4S2/c1-28-21(27)18(10-13-30-2)24(19(25)15-6-4-3-5-7-15)16-8-11-23(12-9-16)20(26)17(22)14-29/h3-7,16-18,29H,8-14,22H2,1-2H3/t17?,18-/m0/s1