2-[[4-ethoxy-1-(2-oxidanylidene-1-sulfanyl-propyl)cyclohexyl]carbonylamino]-3-(4-fluorophenyl)propanoic acid

Systemtic Name: 2-[[4-ethoxy-1-(2-oxidanylidene-1-sulfanyl-propyl)cyclohexyl]carbonylamino]-3-(4-fluorophenyl)propanoic acid Openeye Name: 2-[[4-ethoxy-1-(2-oxo-1-sulfanyl-propyl)cyclohexanecarbonyl]amino]-3-(4-fluorophenyl)propanoic acid CAS Name: 2-[[[4-ethoxy-1-(1-mercapto-2-oxopropyl)cyclohexyl]-oxomethyl]amino]-3-(4-fluorophenyl)propanoic acid IUPAC Name: 2-[[4-ethoxy-1-(2-oxo-1-sulfanylpropyl)cyclohexanecarbonyl]amino]-3-(4-fluorophenyl)propanoic acid Traditional Name: 2-[[4-ethoxy-1-(2-keto-1-mercapto-propyl)cyclohexanecarbonyl]amino]-3-(4-fluorophenyl)propionic acid Formula: C21H28FNO5S MolecularWeight: 425.514123

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1CCC(CC1)(C(C(=O)C)S)C(=O)NC(CC2=CC=C(C=C2)F)C(=O)O

Isomeric SMILES

CCOC1CCC(CC1)(C(C(=O)C)S)C(=O)NC(CC2=CC=C(C=C2)F)C(=O)O

InChI

InChI=1S/C21H28FNO5S/c1-3-28-16-8-10-21(11-9-16,18(29)13(2)24)20(27)23-17(19(25)26)12-14-4-6-15(22)7-5-14/h4-7,16-18,29H,3,8-12H2,1-2H3,(H,23,27)(H,25,26)