1.0 2016-09-30 22:51:33 UTC 2020-04-22 15:09:51 UTC BMDB0002135 BMDB02135 S-(3-oxo-3-carboxy-n-propyl)cysteine 4-[(2-Amino-2-carboxyethyl)sulfanyl]-2-oxobutanoate 4-[(2-Amino-2-carboxyethyl)sulphanyl]-2-oxobutanoate 4-[(2-Amino-2-carboxyethyl)sulphanyl]-2-oxobutanoic acid C7H11NO5S 221.231 221.035793157 4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid 4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid NC(CSCCC(=O)C(O)=O)C(O)=O InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13) MXVUEJUCBIAFCN-UHFFFAOYSA-N belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cysteine and derivatives Alpha amino acids Alpha-hydroxy ketones Alpha-keto acids and derivatives Amino acids Carboxylic acids Dialkylthioethers Dicarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Short-chain keto acids and derivatives Sulfenyl compounds Thia fatty acids Aliphatic acyclic compound Alpha-amino acid Alpha-hydroxy ketone Alpha-keto acid Amine Amino acid Carbonyl group Carboxylic acid Cysteine or derivatives Dialkylthioether Dicarboxylic acid or derivatives Fatty acyl Hydrocarbon derivative Keto acid Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Short-chain keto acid Sulfenyl compound Thia fatty acid Thioether Aliphatic acyclic compounds Solid logp -2.64 ALOGPS logs -1.63 ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 1.76 ChemAxon pka_strongest_basic 8.94 ChemAxon iupac 4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid ChemAxon average_mass 221.231 ChemAxon mono_mass 221.035793157 ChemAxon smiles NC(CSCCC(=O)C(O)=O)C(O)=O ChemAxon formula C7H11NO5S ChemAxon inchi InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13) ChemAxon inchikey MXVUEJUCBIAFCN-UHFFFAOYSA-N ChemAxon polar_surface_area 117.69 ChemAxon refractivity 49.05 ChemAxon polarizability 20.8 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 3 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 306073 Specdb::MsMs 306074 Specdb::MsMs 306075 Specdb::MsMs 349609 Specdb::MsMs 349610 Specdb::MsMs 349611 Specdb::CMs 18072 Specdb::CMs 38286 FDB022861 21252272