1.0 2020-03-03 19:40:12 UTC 2020-04-22 15:57:02 UTC BMDB0064090 BMDB64090 Tryptophyl-Alanine L-Tryptophyl-L-alanine TRP-Ala Tryptophan alanine dipeptide Tryptophan-alanine dipeptide Tryptophylalanine W-a Dipeptide WA dipeptide 2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}propanoate C14H17N3O3 275.3031 275.126991425 2-[2-amino-3-(1H-indol-3-yl)propanamido]propanoic acid trp-ala CC(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H17N3O3/c1-8(14(19)20)17-13(18)11(15)6-9-7-16-12-5-3-2-4-10(9)12/h2-5,7-8,11,16H,6,15H2,1H3,(H,17,18)(H,19,20) OHGNSVACHBZKSS-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 Alanine and derivatives Alpha amino acid amides Amino acids Aralkylamines 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 Secondary carboxylic acid amides Substituted pyrroles Tryptamines and derivatives 3-alkylindole Alanine or derivatives 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 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 Pyrrole Secondary carboxylic acid amide Substituted pyrrole Triptan Aromatic heteropolycyclic compounds logp -0.88 ALOGPS logs -2.61 ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 3.74 ChemAxon pka_strongest_basic 7.96 ChemAxon iupac 2-[2-amino-3-(1H-indol-3-yl)propanamido]propanoic acid ChemAxon average_mass 275.3031 ChemAxon mono_mass 275.126991425 ChemAxon smiles CC(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O ChemAxon formula C14H17N3O3 ChemAxon inchi InChI=1S/C14H17N3O3/c1-8(14(19)20)17-13(18)11(15)6-9-7-16-12-5-3-2-4-10(9)12/h2-5,7-8,11,16H,6,15H2,1H3,(H,17,18)(H,19,20) ChemAxon inchikey OHGNSVACHBZKSS-UHFFFAOYSA-N ChemAxon polar_surface_area 108.21 ChemAxon refractivity 73.5 ChemAxon polarizability 28.68 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 4 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 10460 Specdb::CMs 41109 Specdb::CMs 154588 Specdb::MsMs 289054 Specdb::MsMs 289055 Specdb::MsMs 289056 Specdb::MsMs 328369 Specdb::MsMs 328370 Specdb::MsMs 328371 Specdb::MsMs 2775167 Specdb::MsMs 2775168 Specdb::MsMs 2775169 Specdb::MsMs 2907117 Specdb::MsMs 2907118 Specdb::MsMs 2907119 Specdb::NmrOneD 156690 Specdb::NmrOneD 156691 Specdb::NmrOneD 156692 Specdb::NmrOneD 156693 Specdb::NmrOneD 156694 Specdb::NmrOneD 156695 Specdb::NmrOneD 156696 Specdb::NmrOneD 156697 Specdb::NmrOneD 156698 Specdb::NmrOneD 156699 Specdb::NmrOneD 156700 Specdb::NmrOneD 156701 Specdb::NmrOneD 156702 Specdb::NmrOneD 156703 Specdb::NmrOneD 156704 Specdb::NmrOneD 156705 Specdb::NmrOneD 156706 Specdb::NmrOneD 156707 Specdb::NmrOneD 156708 Specdb::NmrOneD 156709 FDB112082 231457 263475