3-methylbutyl 3-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]benzoate

Systemtic Name: 3-methylbutyl 3-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]benzoate Openeye Name: isopentyl 3-[(2-benzyl-3-sulfanyl-propanoyl)amino]benzoate CAS Name: 3-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]benzoic acid 3-methylbutyl ester IUPAC Name: 3-methylbutyl 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzoate Traditional Name: 3-[(2-benzyl-3-mercapto-propanoyl)amino]benzoic acid isoamyl ester Formula: C22H27NO3S MolecularWeight: 385.51968

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC(=O)C1=CC(=CC=C1)NC(=O)C(CC2=CC=CC=C2)CS

Isomeric SMILES

CC(C)CCOC(=O)C1=CC(=CC=C1)NC(=O)C(CC2=CC=CC=C2)CS

InChI

InChI=1S/C22H27NO3S/c1-16(2)11-12-26-22(25)18-9-6-10-20(14-18)23-21(24)19(15-27)13-17-7-4-3-5-8-17/h3-10,14,16,19,27H,11-13,15H2,1-2H3,(H,23,24)