3-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-4-pyrrolidin-1-yl-benzoic acid

Systemtic Name: 3-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-4-pyrrolidin-1-yl-benzoic acid Openeye Name: 3-[[2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]-4-pyrrolidin-1-yl-benzoic acid CAS Name: 3-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]-4-(1-pyrrolidinyl)benzoic acid IUPAC Name: 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-pyrrolidin-1-ylbenzoic acid Traditional Name: 3-[[2-[(acetylthio)methyl]-3-phenyl-propanoyl]amino]-4-pyrrolidino-benzoic acid Formula: C23H26N2O4S MolecularWeight: 426.52854

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=C(C=CC(=C2)C(=O)O)N3CCCC3

Isomeric SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=C(C=CC(=C2)C(=O)O)N3CCCC3

InChI

InChI=1S/C23H26N2O4S/c1-16(26)30-15-19(13-17-7-3-2-4-8-17)22(27)24-20-14-18(23(28)29)9-10-21(20)25-11-5-6-12-25/h2-4,7-10,14,19H,5-6,11-13,15H2,1H3,(H,24,27)(H,28,29)