methyl (2S)-2-[(3,5-ditert-butylphenyl)carbothioylamino]-3-(3-methylimidazol-4-yl)propanoate

Systemtic Name: methyl (2S)-2-[(3,5-ditert-butylphenyl)carbothioylamino]-3-(3-methylimidazol-4-yl)propanoate Openeye Name: methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate CAS Name: (2S)-2-[[(3,5-ditert-butylphenyl)-sulfanylidenemethyl]amino]-3-(3-methyl-4-imidazolyl)propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate Traditional Name: (2S)-2-[(3,5-ditert-butylthiobenzoyl)amino]-3-(3-methylimidazol-4-yl)propionic acid methyl ester Formula: C23H33N3O2S MolecularWeight: 415.59202

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C(=S)NC(CC2=CN=CN2C)C(=O)OC)C(C)(C)C

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C(=S)N[C@@H](CC2=CN=CN2C)C(=O)OC)C(C)(C)C

InChI

InChI=1S/C23H33N3O2S/c1-22(2,3)16-9-15(10-17(11-16)23(4,5)6)20(29)25-19(21(27)28-8)12-18-13-24-14-26(18)7/h9-11,13-14,19H,12H2,1-8H3,(H,25,29)/t19-/m0/s1