2-[2-(3-methylbutanoylamino)phenyl]sulfanylethanoic acid

Systemtic Name: 2-[2-(3-methylbutanoylamino)phenyl]sulfanylethanoic acid Openeye Name: 2-[2-(3-methylbutanoylamino)phenyl]sulfanylacetic acid CAS Name: 2-[[2-[(3-methyl-1-oxobutyl)amino]phenyl]thio]acetic acid IUPAC Name: 2-[2-(3-methylbutanoylamino)phenyl]sulfanylacetic acid Traditional Name: 2-[[2-(isovalerylamino)phenyl]thio]acetic acid Formula: C13H17NO3S MolecularWeight: 267.34398

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=CC=C1SCC(=O)O

Isomeric SMILES

CC(C)CC(=O)NC1=CC=CC=C1SCC(=O)O

InChI

InChI=1S/C13H17NO3S/c1-9(2)7-12(15)14-10-5-3-4-6-11(10)18-8-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)