1.0 2020-03-03 19:40:43 UTC 2020-04-22 15:57:05 UTC BMDB0064099 BMDB64099 Tryptophyl-Isoleucine L-Tryptophyl-L-isoleucine TRP-Ile Tryptophan isoleucine dipeptide Tryptophan-isoleucine dipeptide Tryptophylisoleucine W-I dipeptide WI dipeptide 2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-methylpentanoate C17H23N3O3 317.3828 317.173941617 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid CCC(C)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C17H23N3O3/c1-3-10(2)15(17(22)23)20-16(21)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9-10,13,15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23) PITVQFJBUFDJDD-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 Isoleucine and 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 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 Isoleucine 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 -0.25 ALOGPS logs -3.19 ALOGPS logp -0.29 ChemAxon pka_strongest_acidic 3.88 ChemAxon pka_strongest_basic 7.96 ChemAxon iupac 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid ChemAxon average_mass 317.3828 ChemAxon mono_mass 317.173941617 ChemAxon smiles CCC(C)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O ChemAxon formula C17H23N3O3 ChemAxon inchi InChI=1S/C17H23N3O3/c1-3-10(2)15(17(22)23)20-16(21)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9-10,13,15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23) ChemAxon inchikey PITVQFJBUFDJDD-UHFFFAOYSA-N ChemAxon polar_surface_area 108.21 ChemAxon refractivity 87.1 ChemAxon polarizability 33.85 ChemAxon rotatable_bond_count 7 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 25255 Specdb::CMs 41118 Specdb::CMs 154299 Specdb::MsMs 321940 Specdb::MsMs 321941 Specdb::MsMs 321942 Specdb::MsMs 369700 Specdb::MsMs 369701 Specdb::MsMs 369702 Specdb::MsMs 2661085 Specdb::MsMs 2661086 Specdb::MsMs 2661087 Specdb::MsMs 3020802 Specdb::MsMs 3020803 Specdb::MsMs 3020804 Specdb::NmrOneD 107758 Specdb::NmrOneD 107759 Specdb::NmrOneD 107760 Specdb::NmrOneD 107761 Specdb::NmrOneD 107762 Specdb::NmrOneD 107763 Specdb::NmrOneD 107764 Specdb::NmrOneD 107765 Specdb::NmrOneD 107766 Specdb::NmrOneD 107767 Specdb::NmrOneD 107768 Specdb::NmrOneD 107769 Specdb::NmrOneD 107770 Specdb::NmrOneD 107771 Specdb::NmrOneD 107772 Specdb::NmrOneD 107773 Specdb::NmrOneD 107774 Specdb::NmrOneD 107775 Specdb::NmrOneD 107776 Specdb::NmrOneD 107777 FDB112091 19816755 14526375 174312