1.0 2016-09-30 22:54:51 UTC 2020-04-22 15:10:52 UTC BMDB0002381 BMDB02381 N-Acetylcystathionine N-Monoacetylcystathionine Nac-cysta S-(2-(acetylamino)-2-Carboxyethyl)-L-homocysteine S-(L-2-(acetylamino)-2-Carboxyethyl)-L-homocysteine (2S)-2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)butanoate (2S)-2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)butanoate (2S)-2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)butanoic acid C9H16N2O5S 264.299 264.077992322 (2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid (2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid 20619-80-1 CC(=O)NC(CSCC[C@H](N)C(O)=O)C(O)=O InChI=1S/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1 QWACVTVBTRSCRL-PKPIPKONSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids Acetamides Amino acids Carbonyl compounds Carboxylic acids Cysteine and derivatives Dialkylthioethers Dicarboxylic acids and derivatives Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Sulfenyl compounds Thia fatty acids Acetamide Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Dialkylthioether Dicarboxylic acid or derivatives Fatty acid Fatty acyl Hydrocarbon derivative L-alpha-amino acid 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 Sulfenyl compound Thia fatty acid Thioether Aliphatic acyclic compounds Solid logp -2.96 ALOGPS logs -1.87 ALOGPS logp -3.8 ChemAxon pka_strongest_acidic 1.78 ChemAxon pka_strongest_basic 9.5 ChemAxon iupac (2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid ChemAxon average_mass 264.299 ChemAxon mono_mass 264.077992322 ChemAxon smiles CC(=O)NC(CSCC[C@H](N)C(O)=O)C(O)=O ChemAxon formula C9H16N2O5S ChemAxon inchi InChI=1S/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1 ChemAxon inchikey QWACVTVBTRSCRL-PKPIPKONSA-N ChemAxon polar_surface_area 129.72 ChemAxon refractivity 61.01 ChemAxon polarizability 26.06 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 4 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 21832 Specdb::CMs 38402 Specdb::CMs 171101 Specdb::MsMs 43062 Specdb::MsMs 43063 Specdb::MsMs 43064 Specdb::MsMs 177540 Specdb::MsMs 177541 Specdb::MsMs 177542 Specdb::MsMs 2742643 Specdb::MsMs 2742644 Specdb::MsMs 2742645 Specdb::MsMs 2940098 Specdb::MsMs 2940099 Specdb::MsMs 2940100 Specdb::NmrOneD 122398 Specdb::NmrOneD 122399 Specdb::NmrOneD 122400 Specdb::NmrOneD 122401 Specdb::NmrOneD 122402 Specdb::NmrOneD 122403 Specdb::NmrOneD 122404 Specdb::NmrOneD 122405 Specdb::NmrOneD 122406 Specdb::NmrOneD 122407 Specdb::NmrOneD 122408 Specdb::NmrOneD 122409 Specdb::NmrOneD 122410 Specdb::NmrOneD 122411 Specdb::NmrOneD 122412 Specdb::NmrOneD 122413 Specdb::NmrOneD 122414 Specdb::NmrOneD 122415 Specdb::NmrOneD 122416 Specdb::NmrOneD 122417 FDB022987 134252 152314 88610 6656