3-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4-methyl-benzoic acid

Systemtic Name: 3-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4-methyl-benzoic acid Openeye Name: 3-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4-methyl-benzoic acid CAS Name: 4-methyl-3-[[1-oxo-2-[[3-(1-oxobutylamino)phenyl]thio]butyl]amino]benzoic acid IUPAC Name: 3-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid Traditional Name: 3-[2-[(3-butyramidophenyl)thio]butanoylamino]-4-methyl-benzoic acid Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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