1.0 2019-10-16 14:41:41 UTC 2019-10-16 14:41:41 UTC FDB093758 Sulforaphane-cysteine-glycine C11H21N3O4S3 355.49 355.06941969 2-[(2-amino-1-hydroxy-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid [(2-amino-1-hydroxy-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid CS(=O)CCCCN=C(S)SCC(N)C(O)=NCC(O)=O InChI=1S/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16) XXNFGCPBPYXDGU-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. Dipeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Alpha amino acid amides Amino acids Carbonyl compounds Carboxylic acids Cysteine and derivatives Dithiocarbamic acid esters Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Sulfenyl compounds Sulfinyl compounds Sulfoxides Aliphatic acyclic compound 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 Dithiocarbamic acid ester 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 Sulfenyl compound Sulfinyl compound Sulfoxide logp -1.02 ALOGPS logs -3.00 ALOGPS solubility 3.53e-01 g/l ALOGPS logp -3.8 ChemAxon pka_strongest_acidic 2.94 ChemAxon pka_strongest_basic 9.16 ChemAxon iupac 2-[(2-amino-1-hydroxy-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid ChemAxon average_mass 355.49 ChemAxon mono_mass 355.06941969 ChemAxon smiles CS(=O)CCCCN=C(S)SCC(N)C(O)=NCC(O)=O ChemAxon formula C11H21N3O4S3 ChemAxon inchi InChI=1S/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16) ChemAxon inchikey XXNFGCPBPYXDGU-UHFFFAOYSA-N ChemAxon polar_surface_area 125.34 ChemAxon refractivity 89.48 ChemAxon polarizability 36.79 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 131783 Specdb::CMs 139517 Specdb::MsMs 2278259 Specdb::MsMs 2278260 Specdb::MsMs 2278261 Specdb::MsMs 3087598 Specdb::MsMs 3087599 Specdb::MsMs 3087600 Specdb::NmrOneD 75512 Specdb::NmrOneD 75513 Specdb::NmrOneD 75514 Specdb::NmrOneD 75515 Specdb::NmrOneD 75516 Specdb::NmrOneD 75517 Specdb::NmrOneD 75518 Specdb::NmrOneD 75519 Specdb::NmrOneD 75520 Specdb::NmrOneD 75521 Specdb::NmrOneD 75522 Specdb::NmrOneD 75523 Specdb::NmrOneD 75524 Specdb::NmrOneD 75525 Specdb::NmrOneD 75526 Specdb::NmrOneD 75527 Specdb::NmrOneD 75528 Specdb::NmrOneD 75529 Specdb::NmrOneD 75530 Specdb::NmrOneD 75531 FOBI:030642