1.0 2020-03-03 19:40:05 UTC 2020-04-22 15:57:01 UTC BMDB0064088 BMDB64088 Threonylvaline L-THR-L-Val Threonyl-valine L-Threoninyl-L-valine L-Threonyl-L-valine N-L-Threoninyl-L-valine N-L-Threonyl-L-valine N-Threoninylvaline N-Threonylvaline T-V Dipeptide TV Dipeptide THR-Val Threonine valine dipeptide Threonine-valine dipeptide Threoninyl-valine Threoninylvaline Threonylvaline C9H18N2O4 218.253 218.126657068 (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanoic acid (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanoic acid 99032-17-4 CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1 CKHWEVXPLJBEOZ-VQVTYTSYSA-N belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides Alpha amino acid amides Amino acids Carbonyl compounds Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives Hydroxy fatty acids Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organic salts Organic zwitterions Quaternary ammonium salts Secondary alcohols Secondary carboxylic acid amides Valine and derivatives Alcohol Aliphatic acyclic compound Alpha peptide Alpha-amino acid amide Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Hydroxy fatty acid Methyl-branched fatty acid 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 Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Primary aliphatic amine Primary amine Quaternary ammonium salt Secondary alcohol Secondary carboxylic acid amide Valine or derivatives Aliphatic acyclic compounds logp -2.33 ALOGPS logs -0.42 ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 3.77 ChemAxon pka_strongest_basic 7.92 ChemAxon iupac (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanoic acid ChemAxon average_mass 218.253 ChemAxon mono_mass 218.126657068 ChemAxon smiles CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O ChemAxon formula C9H18N2O4 ChemAxon inchi InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1 ChemAxon inchikey CKHWEVXPLJBEOZ-VQVTYTSYSA-N ChemAxon polar_surface_area 112.65 ChemAxon refractivity 52.75 ChemAxon polarizability 22.2 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 166969 Specdb::MsMs 2716045 Specdb::MsMs 2716046 Specdb::MsMs 2716047 Specdb::MsMs 2962098 Specdb::MsMs 2962099 Specdb::MsMs 2962100 Specdb::NmrOneD 14802 Specdb::NmrOneD 14803 Specdb::NmrOneD 14804 Specdb::NmrOneD 14805 Specdb::NmrOneD 14806 Specdb::NmrOneD 14807 Specdb::NmrOneD 14808 Specdb::NmrOneD 14809 Specdb::NmrOneD 14810 Specdb::NmrOneD 14811 Specdb::NmrOneD 14812 Specdb::NmrOneD 14813 Specdb::NmrOneD 14814 Specdb::NmrOneD 14815 Specdb::NmrOneD 14816 Specdb::NmrOneD 14817 Specdb::NmrOneD 14818 Specdb::NmrOneD 14819 Specdb::NmrOneD 14820 Specdb::NmrOneD 14821 FDB112080 5383843 7020901 90328