3-methyl-5-[[2-(phenylmethyl)-3-propanoylsulfanyl-propanoyl]amino]benzoic acid

Systemtic Name: 3-methyl-5-[[2-(phenylmethyl)-3-propanoylsulfanyl-propanoyl]amino]benzoic acid Openeye Name: 3-[(2-benzyl-3-propanoylsulfanyl-propanoyl)amino]-5-methyl-benzoic acid CAS Name: 3-methyl-5-[[1-oxo-2-[(1-oxopropylthio)methyl]-3-phenylpropyl]amino]benzoic acid IUPAC Name: 3-[(2-benzyl-3-propanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid Traditional Name: 3-[[2-benzyl-3-(propionylthio)propanoyl]amino]-5-methyl-benzoic acid Formula: C21H23NO4S MolecularWeight: 385.47662

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=CC(=CC(=C2)C)C(=O)O

Isomeric SMILES

CCC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=CC(=CC(=C2)C)C(=O)O

InChI

InChI=1S/C21H23NO4S/c1-3-19(23)27-13-17(11-15-7-5-4-6-8-15)20(24)22-18-10-14(2)9-16(12-18)21(25)26/h4-10,12,17H,3,11,13H2,1-2H3,(H,22,24)(H,25,26)