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

Systemtic Name: 3-[2-[3-(cyclopropylcarbonylamino)phenyl]sulfanylpropanoylamino]-4-methyl-benzoic acid Openeye Name: 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-4-methyl-benzoic acid CAS Name: 3-[[2-[[3-[[cyclopropyl(oxo)methyl]amino]phenyl]thio]-1-oxopropyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid Traditional Name: 3-[2-[[3-(cyclopropanecarbonylamino)phenyl]thio]propanoylamino]-4-methyl-benzoic acid Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=O)C(C)SC2=CC=CC(=C2)NC(=O)C3CC3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=O)C(C)SC2=CC=CC(=C2)NC(=O)C3CC3

InChI

InChI=1S/C21H22N2O4S/c1-12-6-7-15(21(26)27)10-18(12)23-19(24)13(2)28-17-5-3-4-16(11-17)22-20(25)14-8-9-14/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)