2-[[2-(1,3-benzodioxol-5-yl)-5-methyl-3-oxidanyl-hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Systemtic Name: 2-[[2-(1,3-benzodioxol-5-yl)-5-methyl-3-oxidanyl-hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: 2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-5-methyl-hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: 2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-5-methyl-1-oxohexyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: 2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-5-methylhexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: 2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-5-methyl-hexanoyl]amino]-3-(1H-indol-3-yl)propionic acid Formula: C25H28N2O6 MolecularWeight: 452.49962

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(C1=CC2=C(C=C1)OCO2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)O

Isomeric SMILES

CC(C)CC(C(C1=CC2=C(C=C1)OCO2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)O

InChI

InChI=1S/C25H28N2O6/c1-14(2)9-20(28)23(15-7-8-21-22(11-15)33-13-32-21)24(29)27-19(25(30)31)10-16-12-26-18-6-4-3-5-17(16)18/h3-8,11-12,14,19-20,23,26,28H,9-10,13H2,1-2H3,(H,27,29)(H,30,31)