1.0 2020-03-03 19:24:53 UTC 2020-04-22 15:55:22 UTC BMDB0063827 BMDB63827 Cysteinyl-Alanine C-a Dipeptide CA dipeptide Cys-ala Cysteine alanine dipeptide Cysteine-alanine dipeptide Cysteinylalanine L-Cysteinyl-L-alanine 2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]propanoate 2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]propanoate 2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]propanoic acid C6H12N2O3S 192.236 192.05686295 2-(2-amino-3-sulfanylpropanamido)propanoic acid 2-(2-amino-3-sulfanylpropanamido)propanoic acid CC(NC(=O)C(N)CS)C(O)=O InChI=1S/C6H12N2O3S/c1-3(6(10)11)8-5(9)4(7)2-12/h3-4,12H,2,7H2,1H3,(H,8,9)(H,10,11) HAYVTMHUNMMXCV-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 Alanine and derivatives Alkylthiols Alpha amino acid amides Amino acids Carbonyl compounds Carboxylic acids Cysteine and derivatives Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Alanine or derivatives Aliphatic acyclic compound Alkylthiol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid 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 -2.26 ALOGPS logs -1.54 ALOGPS logp -3.3 ChemAxon pka_strongest_acidic 3.66 ChemAxon pka_strongest_basic 8.07 ChemAxon iupac 2-(2-amino-3-sulfanylpropanamido)propanoic acid ChemAxon average_mass 192.236 ChemAxon mono_mass 192.05686295 ChemAxon smiles CC(NC(=O)C(N)CS)C(O)=O ChemAxon formula C6H12N2O3S ChemAxon inchi InChI=1S/C6H12N2O3S/c1-3(6(10)11)8-5(9)4(7)2-12/h3-4,12H,2,7H2,1H3,(H,8,9)(H,10,11) ChemAxon inchikey HAYVTMHUNMMXCV-UHFFFAOYSA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 45.52 ChemAxon polarizability 18.75 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 0 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 9332 Specdb::CMs 40856 Specdb::CMs 162392 Specdb::MsMs 286624 Specdb::MsMs 286625 Specdb::MsMs 286626 Specdb::MsMs 325243 Specdb::MsMs 325244 Specdb::MsMs 325245 Specdb::MsMs 3223249 Specdb::MsMs 3223250 Specdb::MsMs 3223251 Specdb::MsMs 3223252 Specdb::MsMs 3223253 Specdb::MsMs 3223254 Specdb::NmrOneD 154810 Specdb::NmrOneD 154811 Specdb::NmrOneD 154812 Specdb::NmrOneD 154813 Specdb::NmrOneD 154814 Specdb::NmrOneD 154815 Specdb::NmrOneD 154816 Specdb::NmrOneD 154817 Specdb::NmrOneD 154818 Specdb::NmrOneD 154819 Specdb::NmrOneD 154820 Specdb::NmrOneD 154821 Specdb::NmrOneD 154822 Specdb::NmrOneD 154823 Specdb::NmrOneD 154824 Specdb::NmrOneD 154825 Specdb::NmrOneD 154826 Specdb::NmrOneD 154827 Specdb::NmrOneD 154828 Specdb::NmrOneD 154829 FDB111820 20574727 15195361