1.0 2019-10-16 14:41:47 UTC 2019-10-16 14:41:47 UTC FDB093760 Sulforaphane-N-acetyl-cysteine C11H20N2O4S3 340.47 340.058520654 (2R)-2-[(1-hydroxyethylidene)amino]-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid (2R)-2-[(1-hydroxyethylidene)amino]-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid [H][C@@](CSC(S)=NCCCCS(C)=O)(N=C(C)O)C(O)=O InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)/t9-,20?/m0/s1 IIHBKTCHILXGOT-KMYGYIBBSA-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 Carbonyl compounds Carboxylic acids Cysteine and derivatives Dithiocarbamic acid esters Fatty acids and conjugates Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Secondary carboxylic acid amides Sulfenyl compounds Sulfinyl compounds Sulfoxides Acetamide Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Dithiocarbamic acid ester Fatty acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organosulfur compound Secondary carboxylic acid amide Sulfenyl compound Sulfinyl compound Sulfoxide logp 1.06 ALOGPS logs -3.13 ALOGPS solubility 2.52e-01 g/l ALOGPS logp -0.72 ChemAxon pka_strongest_acidic 3.57 ChemAxon pka_strongest_basic 4.52 ChemAxon iupac (2R)-2-[(1-hydroxyethylidene)amino]-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid ChemAxon average_mass 340.47 ChemAxon mono_mass 340.058520654 ChemAxon smiles [H][C@@](CSC(S)=NCCCCS(C)=O)(N=C(C)O)C(O)=O ChemAxon formula C11H20N2O4S3 ChemAxon inchi InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)/t9-,20?/m0/s1 ChemAxon inchikey IIHBKTCHILXGOT-KMYGYIBBSA-N ChemAxon polar_surface_area 99.32 ChemAxon refractivity 86.12 ChemAxon polarizability 35.33 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 132571 Specdb::CMs 140305 Specdb::NmrOneD 75552 Specdb::NmrOneD 75553 Specdb::NmrOneD 75554 Specdb::NmrOneD 75555 Specdb::NmrOneD 75556 Specdb::NmrOneD 75557 Specdb::NmrOneD 75558 Specdb::NmrOneD 75559 Specdb::NmrOneD 75560 Specdb::NmrOneD 75561 Specdb::NmrOneD 75562 Specdb::NmrOneD 75563 Specdb::NmrOneD 75564 Specdb::NmrOneD 75565 Specdb::NmrOneD 75566 Specdb::NmrOneD 75567 Specdb::NmrOneD 75568 Specdb::NmrOneD 75569 Specdb::NmrOneD 75570 Specdb::NmrOneD 75571 Specdb::MsMs 1233973 Specdb::MsMs 1233974 Specdb::MsMs 1233975 Specdb::MsMs 1349473 Specdb::MsMs 1349474 Specdb::MsMs 1349475 Specdb::MsMs 2368158 Specdb::MsMs 2368159 Specdb::MsMs 2368160 Specdb::MsMs 2567659 Specdb::MsMs 2567660 Specdb::MsMs 2567661 FOBI:030641