1.0 2020-03-03 19:39:58 UTC 2020-04-22 15:57:00 UTC BMDB0064086 BMDB64086 Threonyltryptophan L-THR-L-TRP T-W TW L-Threoninyl-L-tryptophan L-Threonyl-L-tryptophan N-L-Threoninyl-L-tryptophan N-L-Threonyl-L-tryptophan N-Threoninyltryptophan N-Threonyltryptophan T-W Dipeptide TW Dipeptide THR-TRP Threonine tryptophan dipeptide Threonine-tryptophan dipeptide Threoninyl-tryptophan Threoninyltryptophan Threonyl-tryptophan Threonyltryptophan C15H19N3O4 305.334 305.137556104 (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanoic acid (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanoic acid 186761-42-2 C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)/t8-,12+,13+/m1/s1 KAFKKRJQHOECGW-JCOFBHIZSA-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 Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole Alcohol 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 Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-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 alcohol Secondary carboxylic acid amide Substituted pyrrole Aromatic heteropolycyclic compounds dipeptide logp -1.22 ALOGPS logs -2.28 ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 3.78 ChemAxon pka_strongest_basic 7.92 ChemAxon iupac (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanoic acid ChemAxon average_mass 305.334 ChemAxon mono_mass 305.137556104 ChemAxon smiles C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O ChemAxon formula C15H19N3O4 ChemAxon inchi InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)/t8-,12+,13+/m1/s1 ChemAxon inchikey KAFKKRJQHOECGW-JCOFBHIZSA-N ChemAxon polar_surface_area 128.44 ChemAxon refractivity 79.46 ChemAxon polarizability 30.51 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 130889 Specdb::CMs 138623 Specdb::MsMs 2459875 Specdb::MsMs 2459876 Specdb::MsMs 2459877 Specdb::MsMs 2476244 Specdb::MsMs 2476245 Specdb::MsMs 2476246 Specdb::NmrOneD 14762 Specdb::NmrOneD 14763 Specdb::NmrOneD 14764 Specdb::NmrOneD 14765 Specdb::NmrOneD 14766 Specdb::NmrOneD 14767 Specdb::NmrOneD 14768 Specdb::NmrOneD 14769 Specdb::NmrOneD 14770 Specdb::NmrOneD 14771 Specdb::NmrOneD 14772 Specdb::NmrOneD 14773 Specdb::NmrOneD 14774 Specdb::NmrOneD 14775 Specdb::NmrOneD 14776 Specdb::NmrOneD 14777 Specdb::NmrOneD 14778 Specdb::NmrOneD 14779 Specdb::NmrOneD 14780 Specdb::NmrOneD 14781 FDB112078 29368070 71728368 73666