methyl 5-[[2-(aminocarbonylamino)-4-methylsulfanyl-butanoyl]amino]-2-fluoranyl-benzoate

Systemtic Name: methyl 5-[[2-(aminocarbonylamino)-4-methylsulfanyl-butanoyl]amino]-2-fluoranyl-benzoate Openeye Name: methyl 2-fluoro-5-[(4-methylsulfanyl-2-ureido-butanoyl)amino]benzoate CAS Name: 5-[[2-(carbamoylamino)-4-(methylthio)-1-oxobutyl]amino]-2-fluorobenzoic acid methyl ester IUPAC Name: methyl 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-fluorobenzoate Traditional Name: 2-fluoro-5-[[4-(methylthio)-2-ureido-butanoyl]amino]benzoic acid methyl ester Formula: C14H18FN3O4S MolecularWeight: 343.373823

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)NC(=O)C(CCSC)NC(=O)N)F

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)NC(=O)C(CCSC)NC(=O)N)F

InChI

InChI=1S/C14H18FN3O4S/c1-22-13(20)9-7-8(3-4-10(9)15)17-12(19)11(5-6-23-2)18-14(16)21/h3-4,7,11H,5-6H2,1-2H3,(H,17,19)(H3,16,18,21)