1.0 2020-03-03 19:24:36 UTC 2020-04-22 15:55:20 UTC BMDB0063822 BMDB63822 Aspartyl-Serine Asp-ser Aspartate serine dipeptide Aspartate-serine dipeptide Aspartylserine D-S Dipeptide DS Dipeptide L-Aspartyl-L-serine 3-Amino-3-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]propanoate C7H12N2O6 220.18 220.069536126 3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid 3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid NC(CC(O)=O)C(=O)NC(CO)C(O)=O InChI=1S/C7H12N2O6/c8-3(1-5(11)12)6(13)9-4(2-10)7(14)15/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15) DWBZEJHQQIURML-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 Alpha amino acid amides Amino acids Aspartic acid and derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Fatty acids and conjugates Hydrocarbon derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Primary alcohols Secondary carboxylic acid amides Serine and derivatives Alcohol Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aspartic acid or derivatives Beta-hydroxy acid Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Hydroxy acid 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 alcohol Primary aliphatic amine Primary amine Secondary carboxylic acid amide Serine or derivatives Aliphatic acyclic compounds logp -3.59 ALOGPS logs -0.89 ALOGPS logp -5.3 ChemAxon pka_strongest_acidic 2.91 ChemAxon pka_strongest_basic 8.53 ChemAxon iupac 3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid ChemAxon average_mass 220.18 ChemAxon mono_mass 220.069536126 ChemAxon smiles NC(CC(O)=O)C(=O)NC(CO)C(O)=O ChemAxon formula C7H12N2O6 ChemAxon inchi InChI=1S/C7H12N2O6/c8-3(1-5(11)12)6(13)9-4(2-10)7(14)15/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15) ChemAxon inchikey DWBZEJHQQIURML-UHFFFAOYSA-N ChemAxon polar_surface_area 149.95 ChemAxon refractivity 45.37 ChemAxon polarizability 19.62 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 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::CMs 9382 Specdb::CMs 40850 Specdb::CMs 134809 Specdb::CMs 142543 Specdb::CMs 146775 Specdb::CMs 279538 Specdb::MsMs 286708 Specdb::MsMs 286709 Specdb::MsMs 286710 Specdb::MsMs 325363 Specdb::MsMs 325364 Specdb::MsMs 325365 Specdb::MsMs 3223216 Specdb::MsMs 3223217 Specdb::MsMs 3223218 Specdb::MsMs 3223219 Specdb::MsMs 3223220 Specdb::MsMs 3223221 Specdb::NmrOneD 105098 Specdb::NmrOneD 105099 Specdb::NmrOneD 105100 Specdb::NmrOneD 105101 Specdb::NmrOneD 105102 Specdb::NmrOneD 105103 Specdb::NmrOneD 105104 Specdb::NmrOneD 105105 Specdb::NmrOneD 105106 Specdb::NmrOneD 105107 Specdb::NmrOneD 105108 Specdb::NmrOneD 105109 Specdb::NmrOneD 105110 Specdb::NmrOneD 105111 Specdb::NmrOneD 105112 Specdb::NmrOneD 105113 Specdb::NmrOneD 105114 Specdb::NmrOneD 105115 Specdb::NmrOneD 105116 Specdb::NmrOneD 105117 FDB111815 13932398 10709972