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

Systemtic Name: 4-morpholin-4-yl-3-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]benzoic acid Openeye Name: 3-[(2-benzyl-3-sulfanyl-propanoyl)amino]-4-morpholino-benzoic acid CAS Name: 3-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-4-(4-morpholinyl)benzoic acid IUPAC Name: 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-morpholin-4-ylbenzoic acid Traditional Name: 3-[(2-benzyl-3-mercapto-propanoyl)amino]-4-morpholino-benzoic acid Formula: C21H24N2O4S MolecularWeight: 400.49126

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1C2=C(C=C(C=C2)C(=O)O)NC(=O)C(CC3=CC=CC=C3)CS

Isomeric SMILES

C1COCCN1C2=C(C=C(C=C2)C(=O)O)NC(=O)C(CC3=CC=CC=C3)CS

InChI

InChI=1S/C21H24N2O4S/c24-20(17(14-28)12-15-4-2-1-3-5-15)22-18-13-16(21(25)26)6-7-19(18)23-8-10-27-11-9-23/h1-7,13,17,28H,8-12,14H2,(H,22,24)(H,25,26)