1.0 2020-03-03 19:40:26 UTC 2020-04-22 15:57:03 UTC BMDB0064094 BMDB64094 Tryptophyl-Glutamine L-Tryptophyl-L-glutamine TRP-GLN Tryptophan glutamine dipeptide Tryptophan-glutamine dipeptide Tryptophylglutamine W-Q Dipeptide WQ Dipeptide 2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoate C16H20N4O4 332.3544 332.148455148 2-[2-amino-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanoic acid 2-[2-amino-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanoic acid NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCC(N)=O)C(O)=O InChI=1S/C16H20N4O4/c17-11(7-9-8-19-12-4-2-1-3-10(9)12)15(22)20-13(16(23)24)5-6-14(18)21/h1-4,8,11,13,19H,5-7,17H2,(H2,18,21)(H,20,22)(H,23,24) NZCPCJCJZHKFGZ-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 Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Fatty amides Glutamine and derivatives 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 Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Glutamine or derivatives 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 -1.48 ALOGPS logs -2.77 ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 3.63 ChemAxon pka_strongest_basic 7.96 ChemAxon iupac 2-[2-amino-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanoic acid ChemAxon average_mass 332.3544 ChemAxon mono_mass 332.148455148 ChemAxon smiles NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCC(N)=O)C(O)=O ChemAxon formula C16H20N4O4 ChemAxon inchi InChI=1S/C16H20N4O4/c17-11(7-9-8-19-12-4-2-1-3-10(9)12)15(22)20-13(16(23)24)5-6-14(18)21/h1-4,8,11,13,19H,5-7,17H2,(H2,18,21)(H,20,22)(H,23,24) ChemAxon inchikey NZCPCJCJZHKFGZ-UHFFFAOYSA-N ChemAxon polar_surface_area 151.3 ChemAxon refractivity 86.11 ChemAxon polarizability 33.56 ChemAxon rotatable_bond_count 8 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 26093 Specdb::CMs 41114 Specdb::CMs 131758 Specdb::CMs 139492 Specdb::MsMs 323818 Specdb::MsMs 323819 Specdb::MsMs 323820 Specdb::MsMs 372070 Specdb::MsMs 372071 Specdb::MsMs 372072 Specdb::MsMs 2681097 Specdb::MsMs 2681098 Specdb::MsMs 2681099 Specdb::MsMs 3027588 Specdb::MsMs 3027589 Specdb::MsMs 3027590 Specdb::NmrOneD 107658 Specdb::NmrOneD 107659 Specdb::NmrOneD 107660 Specdb::NmrOneD 107661 Specdb::NmrOneD 107662 Specdb::NmrOneD 107663 Specdb::NmrOneD 107664 Specdb::NmrOneD 107665 Specdb::NmrOneD 107666 Specdb::NmrOneD 107667 Specdb::NmrOneD 107668 Specdb::NmrOneD 107669 Specdb::NmrOneD 107670 Specdb::NmrOneD 107671 Specdb::NmrOneD 107672 Specdb::NmrOneD 107673 Specdb::NmrOneD 107674 Specdb::NmrOneD 107675 Specdb::NmrOneD 107676 Specdb::NmrOneD 107677 FDB112086 16568400 18218249 175247