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

• ChemBase ID: 2399
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: C1(=O)N[C@@H]2[C@H](N1)[C@@H](SC2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1
• InChIKey: AINAXQHKYSZESH-HAFWLYHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 46505704; 160965850
• PubChem CID: 446903

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3274784
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3240147
• LogD (pH = 7.4): -3.0679634
• Log P: -0.12514502
• Molar Refractivity: 55.4499 cm^3
• Polarizability: 21.884018 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.23
• LOG S: -2.02
• Solubility (Water): 2.22e+00 g/l

DETAILS

DrugBank - DB02674

Drug information: experimental