1.02019-10-15 22:58:15 UTC2019-10-15 22:58:15 UTCFDB093667Alanine betaineC6H13NO2131.175131.094628663(2S)-2-(trimethylazaniumyl)propanoate(2S)-2-(trimethylammonio)propanoate[H][C@](C)(C([O-])=O)[N+](C)(C)CInChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3/t5-/m0/s1CJKONRHMUGBAQI-YFKPBYRVSA-N belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.Alanine and derivativesOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesAliphatic acyclic compoundsAminesCarbonyl compoundsCarboxylic acid saltsCarboxylic acidsHydrocarbon derivativesL-alpha-amino acidsMonocarboxylic acids and derivativesOrganic cationsOrganic oxidesOrganic saltsTetraalkylammonium saltsAlanine or derivativesAliphatic acyclic compoundAlpha-amino acidAmineCarbonyl groupCarboxylic acidCarboxylic acid saltHydrocarbon derivativeL-alpha-amino acidMonocarboxylic acid or derivativesOrganic cationOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganic saltOrganonitrogen compoundOrganooxygen compoundQuaternary ammonium saltTetraalkylammonium saltlogp-2.36logs-2.32solubility8.80e-01 g/llogp-3.9pka_strongest_acidic2.37iupac(2S)-2-(trimethylazaniumyl)propanoateaverage_mass131.175mono_mass131.094628663smiles[H][C@](C)(C([O-])=O)[N+](C)(C)CformulaC6H13NO2inchiInChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3/t5-/m0/s1inchikeyCJKONRHMUGBAQI-YFKPBYRVSA-Npolar_surface_area40.13refractivity57.32polarizability13.96rotatable_bond_count2acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::CMs173206Specdb::MsMs2696292Specdb::MsMs2696293Specdb::MsMs2696294Specdb::MsMs2982740Specdb::MsMs2982741Specdb::MsMs2982742Specdb::NmrOneD74052Specdb::NmrOneD74053Specdb::NmrOneD74054Specdb::NmrOneD74055Specdb::NmrOneD74056Specdb::NmrOneD74057Specdb::NmrOneD74058Specdb::NmrOneD74059Specdb::NmrOneD74060Specdb::NmrOneD74061Specdb::NmrOneD74062Specdb::NmrOneD74063Specdb::NmrOneD74064Specdb::NmrOneD74065Specdb::NmrOneD74066Specdb::NmrOneD74067Specdb::NmrOneD74068Specdb::NmrOneD74069Specdb::NmrOneD74070Specdb::NmrOneD74071FOBI:08818