1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-ethoxyphenyl)carbonylamino]-3-methyl-butanoate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-ethoxyphenyl)carbonylamino]-3-methyl-butanoate Openeye Name: 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methyl-butanoate CAS Name: (2S)-2-[[(4-ethoxyphenyl)-oxomethyl]amino]-3-methylbutanoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate Traditional Name: (2S)-2-[(4-ethoxybenzoyl)amino]-3-methyl-butyric acid 1,3-benzothiazol-2-ylmethyl ester Formula: C22H24N2O4S MolecularWeight: 412.50196

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)NC(C(C)C)C(=O)OCC2=NC3=CC=CC=C3S2

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)N[C@@H](C(C)C)C(=O)OCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C22H24N2O4S/c1-4-27-16-11-9-15(10-12-16)21(25)24-20(14(2)3)22(26)28-13-19-23-17-7-5-6-8-18(17)29-19/h5-12,14,20H,4,13H2,1-3H3,(H,24,25)/t20-/m0/s1