3-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]-4-pyrrolidin-1-yl-benzoic acid

Systemtic Name: 3-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]-4-pyrrolidin-1-yl-benzoic acid Openeye Name: 3-[(2-benzyl-3-sulfanyl-propanoyl)amino]-4-pyrrolidin-1-yl-benzoic acid CAS Name: 3-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-4-(1-pyrrolidinyl)benzoic acid IUPAC Name: 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-pyrrolidin-1-ylbenzoic acid Traditional Name: 3-[(2-benzyl-3-mercapto-propanoyl)amino]-4-pyrrolidino-benzoic acid Formula: C21H24N2O3S MolecularWeight: 384.49186

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)O)NC(=O)C(CC3=CC=CC=C3)CS

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)O)NC(=O)C(CC3=CC=CC=C3)CS

InChI

InChI=1S/C21H24N2O3S/c24-20(17(14-27)12-15-6-2-1-3-7-15)22-18-13-16(21(25)26)8-9-19(18)23-10-4-5-11-23/h1-3,6-9,13,17,27H,4-5,10-12,14H2,(H,22,24)(H,25,26)