2-dodecylthiepane; 3-methyl-2-oxidanyl-2-phenylazanyl-butanedioic acid

Systemtic Name: 2-dodecylthiepane; 3-methyl-2-oxidanyl-2-phenylazanyl-butanedioic acid Openeye Name: 2-anilino-2-hydroxy-3-methyl-butanedioic acid; 2-dodecylthiepane CAS Name: 2-anilino-2-hydroxy-3-methylbutanedioic acid; 2-dodecylthiepane IUPAC Name: 2-anilino-2-hydroxy-3-methylbutanedioic acid; 2-dodecylthiepane Traditional Name: 2-anilino-2-hydroxy-3-methyl-succinic acid; 2-laurylthiepane Formula: C29H49NO5S MolecularWeight: 523.76806

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1CCCCCS1.CC(C(=O)O)C(C(=O)O)(NC1=CC=CC=C1)O

Isomeric SMILES

CCCCCCCCCCCCC1CCCCCS1.CC(C(=O)O)C(C(=O)O)(NC1=CC=CC=C1)O

InChI

InChI=1S/C18H36S.C11H13NO5/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-19-18;1-7(9(13)14)11(17,10(15)16)12-8-5-3-2-4-6-8/h18H,2-17H2,1H3;2-7,12,17H,1H3,(H,13,14)(H,15,16)