2-[2-[3-methyl-8-(3-methylbutanoylamino)-4-oxidanyl-naphthalen-1-yl]oxyethylsulfanyl]propanoic acid

Systemtic Name: 2-[2-[3-methyl-8-(3-methylbutanoylamino)-4-oxidanyl-naphthalen-1-yl]oxyethylsulfanyl]propanoic acid Openeye Name: 2-[2-[[4-hydroxy-3-methyl-8-(3-methylbutanoylamino)-1-naphthyl]oxy]ethylsulfanyl]propanoic acid CAS Name: 2-[2-[[4-hydroxy-3-methyl-8-[(3-methyl-1-oxobutyl)amino]-1-naphthalenyl]oxy]ethylthio]propanoic acid IUPAC Name: 2-[2-[4-hydroxy-3-methyl-8-(3-methylbutanoylamino)naphthalen-1-yl]oxyethylsulfanyl]propanoic acid Traditional Name: 2-[2-[4-hydroxy-8-(isovalerylamino)-3-methyl-1-naphthoxy]ethylthio]propionic acid Formula: C21H27NO5S MolecularWeight: 405.50778

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C2C(=C1O)C=CC=C2NC(=O)CC(C)C)OCCSC(C)C(=O)O

Isomeric SMILES

CC1=CC(=C2C(=C1O)C=CC=C2NC(=O)CC(C)C)OCCSC(C)C(=O)O

InChI

InChI=1S/C21H27NO5S/c1-12(2)10-18(23)22-16-7-5-6-15-19(16)17(11-13(3)20(15)24)27-8-9-28-14(4)21(25)26/h5-7,11-12,14,24H,8-10H2,1-4H3,(H,22,23)(H,25,26)