1.02019-10-16 14:38:17 UTC2019-10-16 14:38:17 UTCFDB093746Phenylalanine betaineC12H17NO2207.273207.125928791(2S)-3-phenyl-2-(trimethylazaniumyl)propanoate(2S)-3-phenyl-2-(trimethylammonio)propanoate[H][C@](CC1=CC=CC=C1)(C([O-])=O)[N+](C)(C)CInChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1XTFQIRIHLGODFV-NSHDSACASA-N belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.Phenylalanine and derivativesOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesAromatic homomonocyclic compoundsAmphetamines and derivativesAralkylaminesCarbonyl compoundsCarboxylic acid saltsCarboxylic acidsHydrocarbon derivativesL-alpha-amino acidsMonocarboxylic acids and derivativesOrganic oxidesOrganic saltsOrganopnictogen compoundsPhenylpropanoic acidsTetraalkylammonium salts3-phenylpropanoic-acidAlpha-amino acidAmineAmphetamine or derivativesAralkylamineAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid saltHydrocarbon derivativeL-alpha-amino acidMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganic saltOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPhenylalanine or derivativesQuaternary ammonium saltTetraalkylammonium saltlogp-1.44logs-4.78solubility4.37e-03 g/llogp-2.3pka_strongest_acidic2.5iupac(2S)-3-phenyl-2-(trimethylazaniumyl)propanoateaverage_mass207.273mono_mass207.125928791smiles[H][C@](CC1=CC=CC=C1)(C([O-])=O)[N+](C)(C)CformulaC12H17NO2inchiInChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1inchikeyXTFQIRIHLGODFV-NSHDSACASA-Npolar_surface_area40.13refractivity81.94polarizability22.49rotatable_bond_count4acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::CMs161895Specdb::MsMs2881658Specdb::MsMs2881659Specdb::MsMs2881660Specdb::MsMs2796968Specdb::MsMs2796969Specdb::MsMs2796970Specdb::NmrOneD75392Specdb::NmrOneD75393Specdb::NmrOneD75394Specdb::NmrOneD75395Specdb::NmrOneD75396Specdb::NmrOneD75397Specdb::NmrOneD75398Specdb::NmrOneD75399Specdb::NmrOneD75400Specdb::NmrOneD75401Specdb::NmrOneD75402Specdb::NmrOneD75403Specdb::NmrOneD75404Specdb::NmrOneD75405Specdb::NmrOneD75406Specdb::NmrOneD75407Specdb::NmrOneD75408Specdb::NmrOneD75409Specdb::NmrOneD75410Specdb::NmrOneD75411FOBI:08820