1.0 2019-10-16 14:38:17 UTC 2019-10-16 14:38:17 UTC FDB093746 Phenylalanine betaine C12H17NO2 207.273 207.125928791 (2S)-3-phenyl-2-(trimethylazaniumyl)propanoate (2S)-3-phenyl-2-(trimethylammonio)propanoate [H][C@](CC1=CC=CC=C1)(C([O-])=O)[N+](C)(C)C InChI=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/s1 XTFQIRIHLGODFV-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 derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds Amphetamines and derivatives Aralkylamines Carbonyl compounds Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives L-alpha-amino acids Monocarboxylic acids and derivatives Organic oxides Organic salts Organopnictogen compounds Phenylpropanoic acids Tetraalkylammonium salts 3-phenylpropanoic-acid Alpha-amino acid Amine Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid salt Hydrocarbon derivative L-alpha-amino acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalanine or derivatives Quaternary ammonium salt Tetraalkylammonium salt logp -1.44 ALOGPS logs -4.78 ALOGPS solubility 4.37e-03 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 2.5 ChemAxon iupac (2S)-3-phenyl-2-(trimethylazaniumyl)propanoate ChemAxon average_mass 207.273 ChemAxon mono_mass 207.125928791 ChemAxon smiles [H][C@](CC1=CC=CC=C1)(C([O-])=O)[N+](C)(C)C ChemAxon formula C12H17NO2 ChemAxon inchi InChI=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/s1 ChemAxon inchikey XTFQIRIHLGODFV-NSHDSACASA-N ChemAxon polar_surface_area 40.13 ChemAxon refractivity 81.94 ChemAxon polarizability 22.49 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 161895 Specdb::MsMs 2796968 Specdb::MsMs 2796969 Specdb::MsMs 2796970 Specdb::MsMs 2881658 Specdb::MsMs 2881659 Specdb::MsMs 2881660 Specdb::NmrOneD 75392 Specdb::NmrOneD 75393 Specdb::NmrOneD 75394 Specdb::NmrOneD 75395 Specdb::NmrOneD 75396 Specdb::NmrOneD 75397 Specdb::NmrOneD 75398 Specdb::NmrOneD 75399 Specdb::NmrOneD 75400 Specdb::NmrOneD 75401 Specdb::NmrOneD 75402 Specdb::NmrOneD 75403 Specdb::NmrOneD 75404 Specdb::NmrOneD 75405 Specdb::NmrOneD 75406 Specdb::NmrOneD 75407 Specdb::NmrOneD 75408 Specdb::NmrOneD 75409 Specdb::NmrOneD 75410 Specdb::NmrOneD 75411 FOBI:08820