1.0 2020-04-03 17:09:52 UTC 2020-04-03 17:09:53 UTC FDB098412 Phenyl-Leucine C12H17NO2 207.273 207.125928791 (2S)-4-methyl-2-(phenylamino)pentanoic acid (2S)-4-methyl-2-(phenylamino)pentanoic acid [H][C@@](CC(C)C)(NC1=CC=CC=C1)C(O)=O InChI=1S/C12H17NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1 GUKOKXKMWGOHJJ-NSHDSACASA-N belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Leucine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds Amino acids Aniline and substituted anilines Carbonyl compounds Carboxylic acids Hydrocarbon derivatives L-alpha-amino acids Monocarboxylic acids and derivatives Organic oxides Phenylalkylamines Secondary alkylarylamines Alpha-amino acid Amine Amino acid Aniline or substituted anilines Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Hydrocarbon derivative L-alpha-amino acid Leucine or derivatives Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Phenylalkylamine Secondary aliphatic/aromatic amine Secondary amine logp 0.96 ALOGPS logs -2.54 ALOGPS solubility 6.02e-01 g/l ALOGPS logp 1.96 ChemAxon pka_strongest_acidic 3.07 ChemAxon pka_strongest_basic 5.46 ChemAxon iupac (2S)-4-methyl-2-(phenylamino)pentanoic acid ChemAxon average_mass 207.273 ChemAxon mono_mass 207.125928791 ChemAxon smiles [H][C@@](CC(C)C)(NC1=CC=CC=C1)C(O)=O ChemAxon formula C12H17NO2 ChemAxon inchi InChI=1S/C12H17NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1 ChemAxon inchikey GUKOKXKMWGOHJJ-NSHDSACASA-N ChemAxon polar_surface_area 49.33 ChemAxon refractivity 60.5 ChemAxon polarizability 22.94 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 10622 Specdb::MsIr 10623 Specdb::MsIr 10624 Specdb::MsMs 421765 Specdb::MsMs 421766 Specdb::MsMs 421767 Specdb::MsMs 455293 Specdb::MsMs 455294 Specdb::MsMs 455295 Specdb::MsMs 2771003 Specdb::MsMs 2771004 Specdb::MsMs 2771005 Specdb::MsMs 2907582 Specdb::MsMs 2907583 Specdb::MsMs 2907584 Specdb::CMs 32755 Specdb::CMs 50285 Specdb::CMs 173147 Milk (Cow) Type 2 specific