5-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]-2-pyrrolidin-1-yl-benzoic acid

Systemtic Name: 5-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]-2-pyrrolidin-1-yl-benzoic acid Openeye Name: 5-[(2-benzyl-3-sulfanyl-propanoyl)amino]-2-pyrrolidin-1-yl-benzoic acid CAS Name: 5-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-2-(1-pyrrolidinyl)benzoic acid IUPAC Name: 5-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-pyrrolidin-1-ylbenzoic acid Traditional Name: 5-[(2-benzyl-3-mercapto-propanoyl)amino]-2-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)NC(=O)C(CC3=CC=CC=C3)CS)C(=O)O

Isomeric SMILES

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

InChI

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