3-[[2-(butanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-5-methyl-benzoic acid

Systemtic Name: 3-[[2-(butanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-5-methyl-benzoic acid Openeye Name: 3-[(2-benzyl-3-butanoylsulfanyl-propanoyl)amino]-5-methyl-benzoic acid CAS Name: 3-methyl-5-[[1-oxo-2-[(1-oxobutylthio)methyl]-3-phenylpropyl]amino]benzoic acid IUPAC Name: 3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid Traditional Name: 3-[[2-benzyl-3-(butyrylthio)propanoyl]amino]-5-methyl-benzoic acid Formula: C22H25NO4S MolecularWeight: 399.5032

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25NO4S/c1-3-7-20(24)28-14-18(12-16-8-5-4-6-9-16)21(25)23-19-11-15(2)10-17(13-19)22(26)27/h4-6,8-11,13,18H,3,7,12,14H2,1-2H3,(H,23,25)(H,26,27)