1.0 2020-04-03 17:06:12 UTC 2020-04-03 17:06:14 UTC FDB098383 Cys-Cys-Asp-Pro C15H24N4O7S2 436.5 436.108641477 1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid 1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid NC(CS)C(O)=NC(CS)C(O)=NC(CC(O)=O)C(=O)N1CCCC1C(O)=O InChI=1S/C15H24N4O7S2/c16-7(5-27)12(22)18-9(6-28)13(23)17-8(4-11(20)21)14(24)19-3-1-2-10(19)15(25)26/h7-10,27-28H,1-6,16H2,(H,17,23)(H,18,22)(H,20,21)(H,25,26) DKZZUBANFHKYBC-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 heteromonocyclic compounds Alkylthiols Alpha amino acid amides Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Cysteine and derivatives Dicarboxylic acids and derivatives Heterocyclic fatty acids Hydrocarbon derivatives Monoalkylamines N-acyl-alpha amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Proline and derivatives Pyrrolidine carboxylic acids Secondary carboxylic acid amides Tertiary carboxylic acid amides Aliphatic heteromonocyclic compound Alkylthiol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Dicarboxylic acid or derivatives Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acylpyrrolidine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Secondary carboxylic acid amide Tertiary carboxylic acid amide logp -1.50 ALOGPS logs -3.44 ALOGPS solubility 1.60e-01 g/l ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 2.82 ChemAxon pka_strongest_basic 9.06 ChemAxon iupac 1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid ChemAxon average_mass 436.5 ChemAxon mono_mass 436.108641477 ChemAxon smiles NC(CS)C(O)=NC(CS)C(O)=NC(CC(O)=O)C(=O)N1CCCC1C(O)=O ChemAxon formula C15H24N4O7S2 ChemAxon inchi InChI=1S/C15H24N4O7S2/c16-7(5-27)12(22)18-9(6-28)13(23)17-8(4-11(20)21)14(24)19-3-1-2-10(19)15(25)26/h7-10,27-28H,1-6,16H2,(H,17,23)(H,18,22)(H,20,21)(H,25,26) ChemAxon inchikey DKZZUBANFHKYBC-UHFFFAOYSA-N ChemAxon polar_surface_area 186.11 ChemAxon refractivity 102.61 ChemAxon polarizability 42.12 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1255588 Specdb::MsMs 1255589 Specdb::MsMs 1255590 Specdb::MsMs 1370776 Specdb::MsMs 1370777 Specdb::MsMs 1370778 Specdb::MsMs 3610678 Specdb::MsMs 3610679 Specdb::MsMs 3610680 Specdb::MsMs 3610681 Specdb::MsMs 3610682 Specdb::MsMs 3610683 Milk (Cow) Type 2 specific