2-azanyl-1-(4-oxidanylidenebutanoyl)-1-(3-phenylpropyl)pyrrolidin-1-ium-2-carboxylic acid; (phenylmethyl) 2-azanyl-3-methyl-pentanoate

Systemtic Name: 2-azanyl-1-(4-oxidanylidenebutanoyl)-1-(3-phenylpropyl)pyrrolidin-1-ium-2-carboxylic acid; (phenylmethyl) 2-azanyl-3-methyl-pentanoate Openeye Name: 2-amino-1-(4-oxobutanoyl)-1-(3-phenylpropyl)pyrrolidin-1-ium-2-carboxylic acid; benzyl 2-amino-3-methyl-pentanoate CAS Name: 2-amino-1-(1,4-dioxobutyl)-1-(3-phenylpropyl)-2-pyrrolidin-1-iumcarboxylic acid; 2-amino-3-methylpentanoic acid (phenylmethyl) ester IUPAC Name: 2-amino-1-(4-oxobutanoyl)-1-(3-phenylpropyl)pyrrolidin-1-ium-2-carboxylic acid; benzyl 2-amino-3-methylpentanoate Traditional Name: 2-amino-1-(4-ketobutanoyl)-1-(3-phenylpropyl)pyrrolidin-1-ium-2-carboxylic acid; 2-amino-3-methyl-valeric acid benzyl ester Formula: C31H44N3O6+ MolecularWeight: 554.69756

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)OCC1=CC=CC=C1)N.C1CC([N+](C1)(CCCC2=CC=CC=C2)C(=O)CCC=O)(C(=O)O)N

Isomeric SMILES

CCC(C)C(C(=O)OCC1=CC=CC=C1)N.C1CC([N+](C1)(CCCC2=CC=CC=C2)C(=O)CCC=O)(C(=O)O)N

InChI

InChI=1S/C18H24N2O4.C13H19NO2/c19-18(17(23)24)11-6-13-20(18,16(22)10-5-14-21)12-4-9-15-7-2-1-3-8-15;1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11/h1-3,7-8,14H,4-6,9-13,19H2;4-8,10,12H,3,9,14H2,1-2H3/p+1