3-[[2-(6-methylheptan-2-ylamino)-2-oxidanylidene-ethyl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[2-(6-methylheptan-2-ylamino)-2-oxidanylidene-ethyl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[2-(1,5-dimethylhexylamino)-2-oxo-ethyl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]thio]methyl]benzoic acid IUPAC Name: 3-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[2-(1,5-dimethylhexylamino)-2-keto-ethyl]thio]methyl]benzoic acid Formula: C18H27NO3S MolecularWeight: 337.47688

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)NC(=O)CSCC1=CC=CC(=C1)C(=O)O

Isomeric SMILES

CC(C)CCCC(C)NC(=O)CSCC1=CC=CC(=C1)C(=O)O

InChI

InChI=1S/C18H27NO3S/c1-13(2)6-4-7-14(3)19-17(20)12-23-11-15-8-5-9-16(10-15)18(21)22/h5,8-10,13-14H,4,6-7,11-12H2,1-3H3,(H,19,20)(H,21,22)