1.0 2020-03-03 19:24:02 UTC 2020-04-22 15:55:16 UTC BMDB0063812 BMDB63812 Aspartyl-Cysteine Asp-cys Aspartate cysteine dipeptide Aspartate-cysteine dipeptide Aspartylcysteine D-C Dipeptide DC Dipeptide L-Aspartyl-L-cysteine 3-Amino-3-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]propanoate 3-Amino-3-[(1-carboxy-2-sulphanylethyl)-C-hydroxycarbonimidoyl]propanoate 3-Amino-3-[(1-carboxy-2-sulphanylethyl)-C-hydroxycarbonimidoyl]propanoic acid C7H12N2O5S 236.246 236.046692194 3-amino-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propanoic acid 3-amino-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propanoic acid NC(CC(O)=O)C(=O)NC(CS)C(O)=O InChI=1S/C7H12N2O5S/c8-3(1-5(10)11)6(12)9-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14) FKBFDTRILNZGAI-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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides Alkylthiols Alpha amino acid amides Amino acids Aspartic acid and derivatives Carbonyl compounds Carboxylic acids Cysteine and derivatives Dicarboxylic acids and derivatives Fatty acids and conjugates Hydrocarbon derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Aliphatic acyclic compound Alkylthiol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aspartic acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative 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 Organosulfur compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aliphatic acyclic compounds logp -2.70 ALOGPS logs -1.77 ALOGPS logp -4.3 ChemAxon pka_strongest_acidic 3.04 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac 3-amino-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propanoic acid ChemAxon average_mass 236.246 ChemAxon mono_mass 236.046692194 ChemAxon smiles NC(CC(O)=O)C(=O)NC(CS)C(O)=O ChemAxon formula C7H12N2O5S ChemAxon inchi InChI=1S/C7H12N2O5S/c8-3(1-5(10)11)6(12)9-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14) ChemAxon inchikey FKBFDTRILNZGAI-UHFFFAOYSA-N ChemAxon polar_surface_area 129.72 ChemAxon refractivity 51.56 ChemAxon polarizability 21.7 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge -1 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::MsMs 324769 Specdb::MsMs 324770 Specdb::MsMs 324771 Specdb::MsMs 373264 Specdb::MsMs 373265 Specdb::MsMs 373266 Specdb::MsMs 3223159 Specdb::MsMs 3223160 Specdb::MsMs 3223161 Specdb::MsMs 3223162 Specdb::MsMs 3223163 Specdb::MsMs 3223164 Specdb::CMs 26512 Specdb::CMs 40840 Specdb::CMs 156367 Specdb::NmrOneD 154730 Specdb::NmrOneD 154731 Specdb::NmrOneD 154732 Specdb::NmrOneD 154733 Specdb::NmrOneD 154734 Specdb::NmrOneD 154735 Specdb::NmrOneD 154736 Specdb::NmrOneD 154737 Specdb::NmrOneD 154738 Specdb::NmrOneD 154739 Specdb::NmrOneD 154740 Specdb::NmrOneD 154741 Specdb::NmrOneD 154742 Specdb::NmrOneD 154743 Specdb::NmrOneD 154744 Specdb::NmrOneD 154745 Specdb::NmrOneD 154746 Specdb::NmrOneD 154747 Specdb::NmrOneD 154748 Specdb::NmrOneD 154749 FDB111805 18218191 16568273 174209