1.0 2020-04-03 16:47:47 UTC 2025-11-19 03:08:19 UTC FDB098228 Threoninyl-Valine C9H18N2O4 218.2502 218.126657074 2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-methylbutanoic acid 2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-methylbutanoic acid CC(C)C(N=C(O)C(N)C(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) CKHWEVXPLJBEOZ-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. Dipeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Alpha amino acid amides Amino acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydroxy fatty acids Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides Valine and derivatives Alcohol Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid 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 Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary alcohol Secondary carboxylic acid amide Valine or derivatives logp -2.36 ALOGPS logs -1.41 ALOGPS solubility 8.44e+00 g/l ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 3.12 ChemAxon pka_strongest_basic 9.08 ChemAxon iupac 2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-methylbutanoic acid ChemAxon average_mass 218.2502 ChemAxon mono_mass 218.126657074 ChemAxon smiles CC(C)C(N=C(O)C(N)C(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) ChemAxon inchikey CKHWEVXPLJBEOZ-UHFFFAOYSA-N ChemAxon polar_surface_area 116.14 ChemAxon refractivity 53.27 ChemAxon polarizability 22.41 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23546 Specdb::CMs 41107 Specdb::MsMs 318169 Specdb::MsMs 318170 Specdb::MsMs 318171 Specdb::MsMs 364870 Specdb::MsMs 364871 Specdb::MsMs 364872 Specdb::MsMs 3610639 Specdb::MsMs 3610640 Specdb::MsMs 3610641 Specdb::MsMs 3610642 Specdb::MsMs 3610643 Specdb::MsMs 3610644 HMDB0029074 Milk (Cow) Type 2 specific