1.0 2018-07-17 17:48:21 UTC 2020-03-13 17:36:44 UTC BMDB0062549 BMDB62549 Ala-Phe-Ala Ala-phe-ala belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Ala-phe-ala is possibly soluble (in water) and a very strong basic compound (based on its pKa). 2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)propanoate C15H21N3O4 307.35 307.153206168 2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)propanoic acid 2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)propanoic acid CC(N)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(C)C(O)=O InChI=1S/C15H21N3O4/c1-9(16)13(19)18-12(8-11-6-4-3-5-7-11)14(20)17-10(2)15(21)22/h3-7,9-10,12H,8,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22) XRUJOVRWNMBAAA-UHFFFAOYSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Alanine and derivatives Alpha amino acid amides Amino acids Amphetamines and derivatives Carbonyl compounds Carboxylic acids Fatty amides Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Phenylalanine and derivatives Secondary carboxylic acid amides Alanine or derivatives Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Phenylalanine or derivatives Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aromatic homomonocyclic compounds logp -1.72 ALOGPS logs -3.19 ALOGPS logp -1 ChemAxon pka_strongest_acidic 3.33 ChemAxon pka_strongest_basic 9.57 ChemAxon iupac 2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)propanoic acid ChemAxon average_mass 307.35 ChemAxon mono_mass 307.153206168 ChemAxon smiles CC(N)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(C)C(O)=O ChemAxon formula C15H21N3O4 ChemAxon inchi InChI=1S/C15H21N3O4/c1-9(16)13(19)18-12(8-11-6-4-3-5-7-11)14(20)17-10(2)15(21)22/h3-7,9-10,12H,8,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22) ChemAxon inchikey XRUJOVRWNMBAAA-UHFFFAOYSA-N ChemAxon polar_surface_area 128.5 ChemAxon refractivity 80.75 ChemAxon polarizability 31.76 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1238707 Specdb::MsMs 1238708 Specdb::MsMs 1238709 Specdb::MsMs 1354147 Specdb::MsMs 1354148 Specdb::MsMs 1354149 Specdb::MsMs 3610657 Specdb::MsMs 3610658 Specdb::MsMs 3610659 Specdb::MsMs 3610660 Specdb::MsMs 3610661 Specdb::MsMs 3610662 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 FDB098376 16108738 23080783 Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828