5-[(3aS,4R,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

• ChemBase ID: 4210
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: C(=O)(O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12
• Canonical SMILES: OC(=O)CCCC[C@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9-/m0/s1
• InChIKey: YBJHBAHKTGYVGT-OOZYFLPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4R,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• IUPAC Traditional name: 5-[(3aS,4R,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• Synonyms: 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID

Database IDs

• PubChem SID: 160967642; 46505842
• PubChem CID: 638035

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4043164
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8081781
• LogD (pH = 7.4): -2.5652478
• Log P: 0.31942365
• Molar Refractivity: 60.0509 cm^3
• Polarizability: 23.706692 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.17
• LOG S: -2.3
• Solubility (Water): 1.22e+00 g/l

DETAILS

DrugBank - DB04650

Drug information: experimental