methyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}acetate

• ChemBase ID: 224487
• Molecular Formular: C13H21N3O4S
• Molecular Mass: 315.38854
• Monoisotopic Mass: 315.12527717
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C13H21N3O4S/c1-20-11(18)6-14-10(17)5-3-2-4-9-12-8(7-21-9)15-13(19)16-12/h8-9,12H,2-7H2,1H3,(H,14,17)(H2,15,16,19)/t8-,9-,12-/m0/s1
• InChIKey: KZDUFSRXXIPTOY-AUTRQRHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}acetate
• IUPAC Traditional name: methyl 2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}acetate

Database IDs

• PubChem SID: 164280397
• PubChem CID: 52905000

CALCULATED PROPERTIES

• Acid pKa: 12.574338
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6399657
• LogD (pH = 7.4): -0.6399681
• Log P: -0.63996553
• Molar Refractivity: 77.6235 cm^3
• Polarizability: 30.718948 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds