1.0 2019-10-16 14:35:37 UTC 2019-10-16 14:35:37 UTC FDB093738 N-Acetyl-S-allylcysteine C8H13NO3S 203.26 203.061614457 (2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid (2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid [H][C@@](CSCC=C)(N=C(C)O)C(O)=O InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1 LKRAEHUDIUJBSF-ZETCQYMHSA-N belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-acyl-L-alpha-amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Acetamides Allyl sulfur compounds Carbonyl compounds Carboxylic acids Cysteine and derivatives Dialkylthioethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Sulfenyl compounds Acetamide Aliphatic acyclic compound Allyl sulfur compound Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Dialkylthioether Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Secondary carboxylic acid amide Sulfenyl compound Thioether logp 0.45 ALOGPS logs -2.33 ALOGPS solubility 9.46e-01 g/l ALOGPS logp 1.12 ChemAxon pka_strongest_acidic 4.06 ChemAxon pka_strongest_basic 1.25 ChemAxon iupac (2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid ChemAxon average_mass 203.26 ChemAxon mono_mass 203.061614457 ChemAxon smiles [H][C@@](CSCC=C)(N=C(C)O)C(O)=O ChemAxon formula C8H13NO3S ChemAxon inchi InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1 ChemAxon inchikey LKRAEHUDIUJBSF-ZETCQYMHSA-N ChemAxon polar_surface_area 69.89 ChemAxon refractivity 52.05 ChemAxon polarizability 20.87 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 133429 Specdb::CMs 141163 Specdb::MsMs 1272169 Specdb::MsMs 1272170 Specdb::MsMs 1272171 Specdb::MsMs 1387165 Specdb::MsMs 1387166 Specdb::MsMs 1387167 Specdb::MsMs 2788897 Specdb::MsMs 2788898 Specdb::MsMs 2788899 Specdb::MsMs 2920753 Specdb::MsMs 2920754 Specdb::MsMs 2920755 FOBI:030677