1.0 2016-09-30 23:10:43 UTC 2020-04-22 15:14:11 UTC BMDB0004821 BMDB04821 Bisnorbiotin hexahydro-2-oxo-1H-thieno[3,4-D]Imidazole-4-propionic acid [3AS-(3aa,4b,6aa)]-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-propanoate [3AS-(3aa,4b,6aa)]-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-propanoic acid D-Allobisnorbiotin C8H12N2O3S 216.257 216.05686295 3-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]propanoic acid 3-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]propanoic acid 16968-98-2 [H][C@]12CS[C@@H](CCC(O)=O)[C@@]1([H])NC(=O)N2 InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/t4-,5-,7-/m0/s1 QDFGCLSCEPNVQP-VPLCAKHXSA-N belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Delta amino acids and derivatives Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Dialkylthioethers Hydrocarbon derivatives Imidazolines Imidazolyl carboxylic acids and derivatives Isoureas Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Thia fatty acids Thiolanes 2-imidazoline Aliphatic heteropolycyclic compound Azacycle Carbonyl group Carboximidamide Carboxylic acid Delta amino acid or derivatives Dialkylthioether Fatty acyl Hydrocarbon derivative Imidazolyl carboxylic acid derivative Isourea Monocarboxylic acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Thia fatty acid Thioether Thiolane Aliphatic heteropolycyclic compounds Solid logp -0.76 ALOGPS logs -1.83 ALOGPS logp -0.57 ChemAxon pka_strongest_acidic 4.24 ChemAxon pka_strongest_basic -1.9 ChemAxon iupac 3-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]propanoic acid ChemAxon average_mass 216.257 ChemAxon mono_mass 216.05686295 ChemAxon smiles [H][C@]12CS[C@@H](CCC(O)=O)[C@@]1([H])NC(=O)N2 ChemAxon formula C8H12N2O3S ChemAxon inchi InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/t4-,5-,7-/m0/s1 ChemAxon inchikey QDFGCLSCEPNVQP-VPLCAKHXSA-N ChemAxon polar_surface_area 78.43 ChemAxon refractivity 50.85 ChemAxon polarizability 20.68 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 20773 Specdb::CMs 38813 Specdb::CMs 171128 Specdb::NmrOneD 54562 Specdb::NmrOneD 54563 Specdb::NmrOneD 54564 Specdb::NmrOneD 54565 Specdb::NmrOneD 54566 Specdb::NmrOneD 54567 Specdb::NmrOneD 54568 Specdb::NmrOneD 54569 Specdb::NmrOneD 54570 Specdb::NmrOneD 54571 Specdb::NmrOneD 54572 Specdb::NmrOneD 54573 Specdb::NmrOneD 54574 Specdb::NmrOneD 54575 Specdb::NmrOneD 54576 Specdb::NmrOneD 54577 Specdb::NmrOneD 54578 Specdb::NmrOneD 54579 Specdb::NmrOneD 54580 Specdb::NmrOneD 54581 Specdb::MsMs 48186 Specdb::MsMs 48187 Specdb::MsMs 48188 Specdb::MsMs 113880 Specdb::MsMs 113881 Specdb::MsMs 113882 Specdb::MsMs 2434273 Specdb::MsMs 2434274 Specdb::MsMs 2434275 Specdb::MsMs 2503883 Specdb::MsMs 2503884 Specdb::MsMs 2503885 FDB023429 78006 89481 86492 C20384 7083