2-azanyl-3-[3-[2-azanylethyl-(1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]phenyl]-2-fluoranyl-propanoic acid

Systemtic Name: 2-azanyl-3-[3-[2-azanylethyl-(1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]phenyl]-2-fluoranyl-propanoic acid Openeye Name: 2-amino-3-[3-[2-aminoethyl-[2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]phenyl]-2-fluoro-propanoic acid CAS Name: 2-amino-3-[3-[2-aminoethyl-(1-hydroxy-3-mercapto-1-oxopropan-2-yl)amino]phenyl]-2-fluoropropanoic acid IUPAC Name: 2-amino-3-[3-[2-aminoethyl-(1-hydroxy-1-oxo-3-sulfanylpropan-2-yl)amino]phenyl]-2-fluoropropanoic acid Traditional Name: 2-amino-3-[3-[2-aminoethyl-[2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]phenyl]-2-fluoro-propionic acid Formula: C14H20FN3O4S MolecularWeight: 345.389703

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)N(CCN)C(CS)C(=O)O)CC(C(=O)O)(N)F

Isomeric SMILES

C1=CC(=CC(=C1)N(CCN)C(CS)C(=O)O)CC(C(=O)O)(N)F

InChI

InChI=1S/C14H20FN3O4S/c15-14(17,13(21)22)7-9-2-1-3-10(6-9)18(5-4-16)11(8-23)12(19)20/h1-3,6,11,23H,4-5,7-8,16-17H2,(H,19,20)(H,21,22)