4-[3-(2-azanyl-2-oxidanylidene-ethyl)-2-methylsulfanyl-1-(phenylmethyl)indol-5-yl]oxybutanoic acid

Systemtic Name: 4-[3-(2-azanyl-2-oxidanylidene-ethyl)-2-methylsulfanyl-1-(phenylmethyl)indol-5-yl]oxybutanoic acid Openeye Name: 4-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methylsulfanyl-indol-5-yl]oxybutanoic acid CAS Name: 4-[[3-(2-amino-2-oxoethyl)-2-(methylthio)-1-(phenylmethyl)-5-indolyl]oxy]butanoic acid IUPAC Name: 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid Traditional Name: 4-[3-(2-amino-2-keto-ethyl)-1-benzyl-2-(methylthio)indol-5-yl]oxybutyric acid Formula: C22H24N2O4S MolecularWeight: 412.50196

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCC(=O)O)CC(=O)N

Isomeric SMILES

CSC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCC(=O)O)CC(=O)N

InChI

InChI=1S/C22H24N2O4S/c1-29-22-18(13-20(23)25)17-12-16(28-11-5-8-21(26)27)9-10-19(17)24(22)14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)