1.0 2020-03-03 19:40:15 UTC 2020-04-22 15:57:02 UTC BMDB0064091 BMDB64091 Tryptophyl-Asparagine L-Tryptophyl-L-asparagine TRP-Asn Tryptophan asparagine dipeptide Tryptophan-asparagine dipeptide Tryptophylasparagine W-N Dipeptide WN Dipeptide 2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate C15H18N4O4 318.3278 318.132805084 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanoic acid 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanoic acid NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC(N)=O)C(O)=O InChI=1S/C15H18N4O4/c16-10(14(21)19-12(15(22)23)6-13(17)20)5-8-7-18-11-4-2-1-3-9(8)11/h1-4,7,10,12,18H,5-6,16H2,(H2,17,20)(H,19,21)(H,22,23) GRQCSEWEPIHLBI-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 3-alkylindoles Alpha amino acid amides Amino acids Aralkylamines Asparagine and derivatives Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Fatty amides Heteroaromatic compounds Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Substituted pyrroles Tryptamines and derivatives 3-alkylindole Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Asparagine or derivatives Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Primary carboxylic acid amide Pyrrole Secondary carboxylic acid amide Substituted pyrrole Triptan Aromatic heteropolycyclic compounds logp -1.52 ALOGPS logs -2.72 ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 3.57 ChemAxon pka_strongest_basic 7.96 ChemAxon iupac 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanoic acid ChemAxon average_mass 318.3278 ChemAxon mono_mass 318.132805084 ChemAxon smiles NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC(N)=O)C(O)=O ChemAxon formula C15H18N4O4 ChemAxon inchi InChI=1S/C15H18N4O4/c16-10(14(21)19-12(15(22)23)6-13(17)20)5-8-7-18-11-4-2-1-3-9(8)11/h1-4,7,10,12,18H,5-6,16H2,(H2,17,20)(H,19,21)(H,22,23) ChemAxon inchikey GRQCSEWEPIHLBI-UHFFFAOYSA-N ChemAxon polar_surface_area 151.3 ChemAxon refractivity 81.36 ChemAxon polarizability 32.1 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 20973 Specdb::CMs 41111 Specdb::CMs 158693 Specdb::MsMs 312694 Specdb::MsMs 312695 Specdb::MsMs 312696 Specdb::MsMs 358012 Specdb::MsMs 358013 Specdb::MsMs 358014 Specdb::MsMs 2406329 Specdb::MsMs 2406330 Specdb::MsMs 2406331 Specdb::MsMs 2529963 Specdb::MsMs 2529964 Specdb::MsMs 2529965 Specdb::NmrOneD 107598 Specdb::NmrOneD 107599 Specdb::NmrOneD 107600 Specdb::NmrOneD 107601 Specdb::NmrOneD 107602 Specdb::NmrOneD 107603 Specdb::NmrOneD 107604 Specdb::NmrOneD 107605 Specdb::NmrOneD 107606 Specdb::NmrOneD 107607 Specdb::NmrOneD 107608 Specdb::NmrOneD 107609 Specdb::NmrOneD 107610 Specdb::NmrOneD 107611 Specdb::NmrOneD 107612 Specdb::NmrOneD 107613 Specdb::NmrOneD 107614 Specdb::NmrOneD 107615 Specdb::NmrOneD 107616 Specdb::NmrOneD 107617 FDB112083 16568398 18218248 175077