4-methyl-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid

Systemtic Name: 4-methyl-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid Openeye Name: 4-methyl-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid CAS Name: 4-methyl-3-[[1-oxo-2-[[3-(1-oxopentylamino)phenyl]thio]propyl]amino]benzoic acid IUPAC Name: 4-methyl-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid Traditional Name: 4-methyl-3-[2-[[3-(valerylamino)phenyl]thio]propanoylamino]benzoic acid Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1=CC(=CC=C1)SC(C)C(=O)NC2=C(C=CC(=C2)C(=O)O)C

Isomeric SMILES

CCCCC(=O)NC1=CC(=CC=C1)SC(C)C(=O)NC2=C(C=CC(=C2)C(=O)O)C

InChI

InChI=1S/C22H26N2O4S/c1-4-5-9-20(25)23-17-7-6-8-18(13-17)29-15(3)21(26)24-19-12-16(22(27)28)11-10-14(19)2/h6-8,10-13,15H,4-5,9H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)