1.0 2019-10-15 22:58:15 UTC 2019-10-15 22:58:15 UTC FDB093667 Alanine betaine C6H13NO2 131.175 131.094628663 (2S)-2-(trimethylazaniumyl)propanoate (2S)-2-(trimethylammonio)propanoate [H][C@](C)(C([O-])=O)[N+](C)(C)C InChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3/t5-/m0/s1 CJKONRHMUGBAQI-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 derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Amines Carbonyl compounds Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives L-alpha-amino acids Monocarboxylic acids and derivatives Organic cations Organic oxides Organic salts Tetraalkylammonium salts Alanine or derivatives Aliphatic acyclic compound Alpha-amino acid Amine Carbonyl group Carboxylic acid Carboxylic acid salt Hydrocarbon derivative L-alpha-amino acid Monocarboxylic acid or derivatives Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Quaternary ammonium salt Tetraalkylammonium salt logp -2.36 ALOGPS logs -2.32 ALOGPS solubility 8.80e-01 g/l ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 2.37 ChemAxon iupac (2S)-2-(trimethylazaniumyl)propanoate ChemAxon average_mass 131.175 ChemAxon mono_mass 131.094628663 ChemAxon smiles [H][C@](C)(C([O-])=O)[N+](C)(C)C ChemAxon formula C6H13NO2 ChemAxon inchi InChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3/t5-/m0/s1 ChemAxon inchikey CJKONRHMUGBAQI-YFKPBYRVSA-N ChemAxon polar_surface_area 40.13 ChemAxon refractivity 57.32 ChemAxon polarizability 13.96 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2696292 Specdb::MsMs 2696293 Specdb::MsMs 2696294 Specdb::MsMs 2982740 Specdb::MsMs 2982741 Specdb::MsMs 2982742 Specdb::CMs 173206 Specdb::NmrOneD 74052 Specdb::NmrOneD 74053 Specdb::NmrOneD 74054 Specdb::NmrOneD 74055 Specdb::NmrOneD 74056 Specdb::NmrOneD 74057 Specdb::NmrOneD 74058 Specdb::NmrOneD 74059 Specdb::NmrOneD 74060 Specdb::NmrOneD 74061 Specdb::NmrOneD 74062 Specdb::NmrOneD 74063 Specdb::NmrOneD 74064 Specdb::NmrOneD 74065 Specdb::NmrOneD 74066 Specdb::NmrOneD 74067 Specdb::NmrOneD 74068 Specdb::NmrOneD 74069 Specdb::NmrOneD 74070 Specdb::NmrOneD 74071 FOBI:08818