1.0 2020-04-03 17:06:41 UTC 2020-04-03 17:06:43 UTC FDB098387 Ile-Val-Val C16H31N3O4 329.441 329.23145649 2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid 2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid CCC(C)C(N)C(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=O InChI=1S/C16H31N3O4/c1-7-10(6)11(17)14(20)18-12(8(2)3)15(21)19-13(9(4)5)16(22)23/h8-13H,7,17H2,1-6H3,(H,18,20)(H,19,21)(H,22,23) YHFPHRUWZMEOIX-UHFFFAOYSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Oligopeptides 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 Isoleucine and derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Valine and derivatives Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Isoleucine or derivatives Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Valine or derivatives logp -0.85 ALOGPS logs -3.27 ALOGPS solubility 1.76e-01 g/l ALOGPS logp 0.47 ChemAxon pka_strongest_acidic 3.46 ChemAxon pka_strongest_basic 9.67 ChemAxon iupac 2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid ChemAxon average_mass 329.441 ChemAxon mono_mass 329.23145649 ChemAxon smiles CCC(C)C(N)C(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=O ChemAxon formula C16H31N3O4 ChemAxon inchi InChI=1S/C16H31N3O4/c1-7-10(6)11(17)14(20)18-12(8(2)3)15(21)19-13(9(4)5)16(22)23/h8-13H,7,17H2,1-6H3,(H,18,20)(H,19,21)(H,22,23) ChemAxon inchikey YHFPHRUWZMEOIX-UHFFFAOYSA-N ChemAxon polar_surface_area 128.5 ChemAxon refractivity 87.72 ChemAxon polarizability 36.63 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1261141 Specdb::MsMs 1261142 Specdb::MsMs 1261143 Specdb::MsMs 1376260 Specdb::MsMs 1376261 Specdb::MsMs 1376262 Specdb::MsMs 3610690 Specdb::MsMs 3610691 Specdb::MsMs 3610692 Specdb::MsMs 3610693 Specdb::MsMs 3610694 Specdb::MsMs 3610695 Milk (Cow) Type 2 specific