methyl (2S)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-3-phenyl-propanoate

Systemtic Name: methyl (2S)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-3-phenyl-propanoate CAS Name: (2S)-2-[[4-(1,3-benzothiazol-2-ylthio)-1-oxobutyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]-3-phenylpropanoate Traditional Name: (2S)-2-[4-(1,3-benzothiazol-2-ylthio)butanoylamino]-3-phenyl-propionic acid methyl ester Formula: C21H22N2O3S2 MolecularWeight: 414.54098

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)CCCSC2=NC3=CC=CC=C3S2

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCCSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H22N2O3S2/c1-26-20(25)17(14-15-8-3-2-4-9-15)22-19(24)12-7-13-27-21-23-16-10-5-6-11-18(16)28-21/h2-6,8-11,17H,7,12-14H2,1H3,(H,22,24)/t17-/m0/s1