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

Systemtic Name: 3-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4-methyl-benzoic acid Openeye Name: 3-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4-methyl-benzoic acid CAS Name: 4-methyl-3-[[1-oxo-2-[[3-(1-oxobutylamino)phenyl]thio]propyl]amino]benzoic acid IUPAC Name: 3-[2-[3-(butanoylamino)phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid Traditional Name: 3-[2-[(3-butyramidophenyl)thio]propanoylamino]-4-methyl-benzoic acid Formula: C21H24N2O4S MolecularWeight: 400.49126

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O4S/c1-4-6-19(24)22-16-7-5-8-17(12-16)28-14(3)20(25)23-18-11-15(21(26)27)10-9-13(18)2/h5,7-12,14H,4,6H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)