1.0 2020-04-03 17:07:24 UTC 2020-04-03 17:07:26 UTC FDB098393 Lys-Asp-Tyr C19H28N4O7 424.454 424.195799258 (3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid (3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid [H][C@](N)(CCCCN)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C19H28N4O7/c20-8-2-1-3-13(21)17(27)22-14(10-16(25)26)18(28)23-15(19(29)30)9-11-4-6-12(24)7-5-11/h4-7,13-15,24H,1-3,8-10,20-21H2,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t13-,14-,15-/m0/s1 NTBFKPBULZGXQL-KKUMJFAQSA-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 Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alpha amino acid amides Amino acids Amphetamines and derivatives Aspartic acid and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Secondary carboxylic acid amides Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic homomonocyclic compound Aspartic acid or derivatives Benzenoid Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Fatty acyl Fatty amide Hydrocarbon derivative Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-alpha-amino acid N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Secondary carboxylic acid amide Tyrosine or derivatives tripeptide logp -2.95 ALOGPS logs -3.50 ALOGPS solubility 1.35e-01 g/l ALOGPS logp -4.4 ChemAxon pka_strongest_acidic 2.84 ChemAxon pka_strongest_basic 10.37 ChemAxon iupac (3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid ChemAxon average_mass 424.454 ChemAxon mono_mass 424.195799258 ChemAxon smiles [H][C@](N)(CCCCN)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=O ChemAxon formula C19H28N4O7 ChemAxon inchi InChI=1S/C19H28N4O7/c20-8-2-1-3-13(21)17(27)22-14(10-16(25)26)18(28)23-15(19(29)30)9-11-4-6-12(24)7-5-11/h4-7,13-15,24H,1-3,8-10,20-21H2,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t13-,14-,15-/m0/s1 ChemAxon inchikey NTBFKPBULZGXQL-KKUMJFAQSA-N ChemAxon polar_surface_area 212.05 ChemAxon refractivity 106.08 ChemAxon polarizability 43.08 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1331185 Specdb::MsMs 1331186 Specdb::MsMs 1331187 Specdb::MsMs 1445458 Specdb::MsMs 1445459 Specdb::MsMs 1445460 Specdb::MsMs 3610717 Specdb::MsMs 3610718 Specdb::MsMs 3610719 Specdb::MsMs 3610720 Specdb::MsMs 3610721 Specdb::MsMs 3610722 Milk (Cow) Type 2 specific