1.0 2020-03-03 19:41:15 UTC 2020-04-22 15:57:08 UTC BMDB0064108 BMDB64108 Tryptophyl-Valine L-Tryptophyl-L-valine TRP-Val Tryptophan valine dipeptide Tryptophan-valine dipeptide Tryptophylvaline W-V Dipeptide WV Dipeptide 2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-methylbutanoate C16H21N3O3 303.3562 303.158291553 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylbutanoic acid 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylbutanoic acid CC(C)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C16H21N3O3/c1-9(2)14(16(21)22)19-15(20)12(17)7-10-8-18-13-6-4-3-5-11(10)13/h3-6,8-9,12,14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22) LWFWZRANSFAJDR-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 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 Valine 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 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 Valine or derivatives Aromatic heteropolycyclic compounds logp -0.56 ALOGPS logs -2.96 ALOGPS logp -0.74 ChemAxon pka_strongest_acidic 3.83 ChemAxon pka_strongest_basic 7.96 ChemAxon iupac 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylbutanoic acid ChemAxon average_mass 303.3562 ChemAxon mono_mass 303.158291553 ChemAxon smiles CC(C)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O ChemAxon formula C16H21N3O3 ChemAxon inchi InChI=1S/C16H21N3O3/c1-9(2)14(16(21)22)19-15(20)12(17)7-10-8-18-13-6-4-3-5-11(10)13/h3-6,8-9,12,14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22) ChemAxon inchikey LWFWZRANSFAJDR-UHFFFAOYSA-N ChemAxon polar_surface_area 108.21 ChemAxon refractivity 82.5 ChemAxon polarizability 32.42 ChemAxon rotatable_bond_count 6 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 24098 Specdb::CMs 41128 Specdb::CMs 134199 Specdb::CMs 141933 Specdb::MsMs 319375 Specdb::MsMs 319376 Specdb::MsMs 319377 Specdb::MsMs 366472 Specdb::MsMs 366473 Specdb::MsMs 366474 Specdb::MsMs 2432593 Specdb::MsMs 2432594 Specdb::MsMs 2432595 Specdb::MsMs 2502209 Specdb::MsMs 2502210 Specdb::MsMs 2502211 Specdb::NmrOneD 107898 Specdb::NmrOneD 107899 Specdb::NmrOneD 107900 Specdb::NmrOneD 107901 Specdb::NmrOneD 107902 Specdb::NmrOneD 107903 Specdb::NmrOneD 107904 Specdb::NmrOneD 107905 Specdb::NmrOneD 107906 Specdb::NmrOneD 107907 Specdb::NmrOneD 107908 Specdb::NmrOneD 107909 Specdb::NmrOneD 107910 Specdb::NmrOneD 107911 Specdb::NmrOneD 107912 Specdb::NmrOneD 107913 Specdb::NmrOneD 107914 Specdb::NmrOneD 107915 Specdb::NmrOneD 107916 Specdb::NmrOneD 107917 FDB112100 14526377 19816756