1.0 2020-03-03 19:41:01 UTC 2020-04-22 15:57:07 UTC BMDB0064104 BMDB64104 Tryptophyl-Serine L-Tryptophyl-L-serine TRP-Ser Tryptophan serine dipeptide Tryptophan-serine dipeptide Tryptophylserine W-S Dipeptide WS Dipeptide 2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-hydroxypropanoate C14H17N3O4 291.3025 291.121906047 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanoic acid 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanoic acid NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CO)C(O)=O InChI=1S/C14H17N3O4/c15-10(13(19)17-12(7-18)14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21) MYVYPSWUSKCCHG-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 Beta hydroxy acids and derivatives 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 alcohols Secondary carboxylic acid amides Serine and derivatives Substituted pyrroles Tryptamines and derivatives 3-alkylindole Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-hydroxy acid Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Hydroxy acid 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 alcohol Primary aliphatic amine Primary amine Pyrrole Secondary carboxylic acid amide Serine or derivatives Substituted pyrrole Triptan Aromatic heteropolycyclic compounds logp -1.46 ALOGPS logs -2.09 ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 3.57 ChemAxon pka_strongest_basic 7.96 ChemAxon iupac 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanoic acid ChemAxon average_mass 291.3025 ChemAxon mono_mass 291.121906047 ChemAxon smiles NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CO)C(O)=O ChemAxon formula C14H17N3O4 ChemAxon inchi InChI=1S/C14H17N3O4/c15-10(13(19)17-12(7-18)14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21) ChemAxon inchikey MYVYPSWUSKCCHG-UHFFFAOYSA-N ChemAxon polar_surface_area 128.44 ChemAxon refractivity 75.04 ChemAxon polarizability 29.65 ChemAxon rotatable_bond_count 6 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 14070 Specdb::CMs 41124 Specdb::CMs 171247 Specdb::MsMs 297043 Specdb::MsMs 297044 Specdb::MsMs 297045 Specdb::MsMs 338458 Specdb::MsMs 338459 Specdb::MsMs 338460 Specdb::MsMs 2748271 Specdb::MsMs 2748272 Specdb::MsMs 2748273 Specdb::MsMs 2933673 Specdb::MsMs 2933674 Specdb::MsMs 2933675 Specdb::NmrOneD 107838 Specdb::NmrOneD 107839 Specdb::NmrOneD 107840 Specdb::NmrOneD 107841 Specdb::NmrOneD 107842 Specdb::NmrOneD 107843 Specdb::NmrOneD 107844 Specdb::NmrOneD 107845 Specdb::NmrOneD 107846 Specdb::NmrOneD 107847 Specdb::NmrOneD 107848 Specdb::NmrOneD 107849 Specdb::NmrOneD 107850 Specdb::NmrOneD 107851 Specdb::NmrOneD 107852 Specdb::NmrOneD 107853 Specdb::NmrOneD 107854 Specdb::NmrOneD 107855 Specdb::NmrOneD 107856 Specdb::NmrOneD 107857 FDB112096 10441745 14409362