1-[3-azanyl-4-(butanoylamino)-2-oxidanyl-cyclohexyl]propan-2-yl benzoate hydrochloride

Systemtic Name: 1-[3-azanyl-4-(butanoylamino)-2-oxidanyl-cyclohexyl]propan-2-yl benzoate hydrochloride Openeye Name: [2-[3-amino-4-(butanoylamino)-2-hydroxy-cyclohexyl]-1-methyl-ethyl] benzoate hydrochloride CAS Name: benzoic acid 1-[3-amino-2-hydroxy-4-(1-oxobutylamino)cyclohexyl]propan-2-yl ester hydrochloride IUPAC Name: 1-[3-amino-4-(butanoylamino)-2-hydroxycyclohexyl]propan-2-yl benzoate hydrochloride Traditional Name: benzoic acid [2-(3-amino-4-butyramido-2-hydroxy-cyclohexyl)-1-methyl-ethyl] ester hydrochloride Formula: C20H31ClN2O4 MolecularWeight: 398.92414

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1CCC(C(C1N)O)CC(C)OC(=O)C2=CC=CC=C2.Cl

Isomeric SMILES

CCCC(=O)NC1CCC(C(C1N)O)CC(C)OC(=O)C2=CC=CC=C2.Cl

InChI

InChI=1S/C20H30N2O4.ClH/c1-3-7-17(23)22-16-11-10-15(19(24)18(16)21)12-13(2)26-20(25)14-8-5-4-6-9-14;/h4-6,8-9,13,15-16,18-19,24H,3,7,10-12,21H2,1-2H3,(H,22,23);1H