1,3-benzothiazol-2-ylmethyl (2R)-2-[(3-methylphenyl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3-methylphenyl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: (2R)-2-[[(3-methylphenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: (2R)-4-(methylthio)-2-(m-toluoylamino)butyric acid 1,3-benzothiazol-2-ylmethyl ester Formula: C21H22N2O3S2 MolecularWeight: 414.54098

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC(CCSC)C(=O)OCC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)N[C@H](CCSC)C(=O)OCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H22N2O3S2/c1-14-6-5-7-15(12-14)20(24)23-17(10-11-27-2)21(25)26-13-19-22-16-8-3-4-9-18(16)28-19/h3-9,12,17H,10-11,13H2,1-2H3,(H,23,24)/t17-/m1/s1