2-[3-(6-fluoranylindol-1-yl)propanoylamino]-3-(phenylmethylsulfanyl)propanoic acid

Systemtic Name: 2-[3-(6-fluoranylindol-1-yl)propanoylamino]-3-(phenylmethylsulfanyl)propanoic acid Openeye Name: 3-benzylsulfanyl-2-[3-(6-fluoroindol-1-yl)propanoylamino]propanoic acid CAS Name: 2-[[3-(6-fluoro-1-indolyl)-1-oxopropyl]amino]-3-(phenylmethylthio)propanoic acid IUPAC Name: 3-benzylsulfanyl-2-[3-(6-fluoroindol-1-yl)propanoylamino]propanoic acid Traditional Name: 3-(benzylthio)-2-[3-(6-fluoroindol-1-yl)propanoylamino]propionic acid Formula: C21H21FN2O3S MolecularWeight: 400.466443

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSCC(C(=O)O)NC(=O)CCN2C=CC3=C2C=C(C=C3)F

Isomeric SMILES

C1=CC=C(C=C1)CSCC(C(=O)O)NC(=O)CCN2C=CC3=C2C=C(C=C3)F

InChI

InChI=1S/C21H21FN2O3S/c22-17-7-6-16-8-10-24(19(16)12-17)11-9-20(25)23-18(21(26)27)14-28-13-15-4-2-1-3-5-15/h1-8,10,12,18H,9,11,13-14H2,(H,23,25)(H,26,27)