1.0 2020-03-03 19:32:11 UTC 2020-04-22 15:56:10 UTC BMDB0063954 BMDB63954 Isoleucyl-Tryptophan I-W dipeptide Ile-TRP Isoleucine tryptophan dipeptide Isoleucine-tryptophan dipeptide Isoleucyltryptophan IW dipeptide L-Isoleucyl-L-tryptophan 2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(1H-indol-3-yl)propanoate C17H23N3O3 317.3828 317.173941617 2-(2-amino-3-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid 2-(2-amino-3-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid CCC(C)C(N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23) BVRPESWOSNFUCJ-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 Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Indolyl carboxylic acids and derivatives Isoleucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Indolyl carboxylic acid derivative Isoleucine or derivatives Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine 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 Aromatic heteropolycyclic compounds logp -0.29 ALOGPS logs -3.21 ALOGPS logp -0.29 ChemAxon pka_strongest_acidic 3.99 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac 2-(2-amino-3-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid ChemAxon average_mass 317.3828 ChemAxon mono_mass 317.173941617 ChemAxon smiles CCC(C)C(N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O ChemAxon formula C17H23N3O3 ChemAxon inchi InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23) ChemAxon inchikey BVRPESWOSNFUCJ-UHFFFAOYSA-N ChemAxon polar_surface_area 108.21 ChemAxon refractivity 87.1 ChemAxon polarizability 34.33 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 16029 Specdb::CMs 40969 Specdb::CMs 169885 Specdb::MsMs 301501 Specdb::MsMs 301502 Specdb::MsMs 301503 Specdb::MsMs 344032 Specdb::MsMs 344033 Specdb::MsMs 344034 Specdb::MsMs 2450887 Specdb::MsMs 2450888 Specdb::MsMs 2450889 Specdb::MsMs 2487387 Specdb::MsMs 2487388 Specdb::MsMs 2487389 Specdb::NmrOneD 155950 Specdb::NmrOneD 155951 Specdb::NmrOneD 155952 Specdb::NmrOneD 155953 Specdb::NmrOneD 155954 Specdb::NmrOneD 155955 Specdb::NmrOneD 155956 Specdb::NmrOneD 155957 Specdb::NmrOneD 155958 Specdb::NmrOneD 155959 Specdb::NmrOneD 155960 Specdb::NmrOneD 155961 Specdb::NmrOneD 155962 Specdb::NmrOneD 155963 Specdb::NmrOneD 155964 Specdb::NmrOneD 155965 Specdb::NmrOneD 155966 Specdb::NmrOneD 155967 Specdb::NmrOneD 155968 Specdb::NmrOneD 155969 FDB111946 7972804 9797038