6-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]hexanoic acid

• ChemBase ID: 2814
• Molecular Formular: C11H18N2O3S
• Molecular Mass: 258.33722
• Monoisotopic Mass: 258.10381345
• SMILES: [C@H]12[C@H](NC(=O)N1)[C@@H](SC2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10-/m0/s1
• InChIKey: CUIOUBJXOZHWNJ-NRPADANISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]hexanoic acid
• IUPAC Traditional name: 6-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]hexanoic acid
• Synonyms: 6-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Hexanoic Acid

Database IDs

• PubChem SID: 160966262; 46507965
• PubChem CID: 446904

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.579581
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.20462091
• LogD (pH = 7.4): -1.9795659
• Log P: 0.7639923
• Molar Refractivity: 64.6519 cm^3
• Polarizability: 25.532192 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.71
• LOG S: -2.52
• Solubility (Water): 7.76e-01 g/l

DETAILS

DrugBank - DB03112

Drug information: experimental