1.0 2020-03-03 19:23:40 UTC 2020-04-22 15:55:14 UTC BMDB0063806 BMDB63806 Asparaginyl-Tyrosine Asn-tyr Asparagine tyrosine dipeptide Asparagine-tyrosine dipeptide Asparaginyltyrosine L-Asparaginyl-L-tyrosine N-Y dipeptide NY dipeptide 2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoate C13H17N3O5 295.2912 295.116820669 2-(2-amino-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanoic acid 2-(2-amino-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanoic acid NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C13H17N3O5/c14-9(6-11(15)18)12(19)16-10(13(20)21)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6,14H2,(H2,15,18)(H,16,19)(H,20,21) FYRVDDJMNISIKJ-UHFFFAOYSA-N belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1-hydroxy-2-unsubstituted benzenoids Alpha amino acid amides Amino acids Amphetamines and derivatives Asparagine and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Primary carboxylic acid amides Secondary carboxylic acid amides Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic homomonocyclic compound Asparagine or derivatives 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-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Primary carboxylic acid amide Secondary carboxylic acid amide Tyrosine or derivatives Aromatic homomonocyclic compounds logp -2.63 ALOGPS logs -2.64 ALOGPS logp -3.5 ChemAxon pka_strongest_acidic 3.36 ChemAxon pka_strongest_basic 7.34 ChemAxon iupac 2-(2-amino-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanoic acid ChemAxon average_mass 295.2912 ChemAxon mono_mass 295.116820669 ChemAxon smiles NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O ChemAxon formula C13H17N3O5 ChemAxon inchi InChI=1S/C13H17N3O5/c14-9(6-11(15)18)12(19)16-10(13(20)21)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6,14H2,(H2,15,18)(H,16,19)(H,20,21) ChemAxon inchikey FYRVDDJMNISIKJ-UHFFFAOYSA-N ChemAxon polar_surface_area 155.74 ChemAxon refractivity 72.25 ChemAxon polarizability 29.01 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 5 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::CMs 16523 Specdb::CMs 40833 Specdb::CMs 132904 Specdb::CMs 140638 Specdb::NmrOneD 154670 Specdb::NmrOneD 154671 Specdb::NmrOneD 154672 Specdb::NmrOneD 154673 Specdb::NmrOneD 154674 Specdb::NmrOneD 154675 Specdb::NmrOneD 154676 Specdb::NmrOneD 154677 Specdb::NmrOneD 154678 Specdb::NmrOneD 154679 Specdb::NmrOneD 154680 Specdb::NmrOneD 154681 Specdb::NmrOneD 154682 Specdb::NmrOneD 154683 Specdb::NmrOneD 154684 Specdb::NmrOneD 154685 Specdb::NmrOneD 154686 Specdb::NmrOneD 154687 Specdb::NmrOneD 154688 Specdb::NmrOneD 154689 Specdb::MsMs 302515 Specdb::MsMs 302516 Specdb::MsMs 302517 Specdb::MsMs 345265 Specdb::MsMs 345266 Specdb::MsMs 345267 Specdb::MsMs 3223078 Specdb::MsMs 3223079 Specdb::MsMs 3223080 Specdb::MsMs 3223081 Specdb::MsMs 3223082 Specdb::MsMs 3223083 FDB111799 14389221 16568269 174803