(3R,4S)-4-[(acetylcarbamoyl)amino]thiolan-3-yl acetate

• ChemBase ID: 180879
• Molecular Formular: C9H14N2O4S
• Molecular Mass: 246.28346
• Monoisotopic Mass: 246.06742794
• SMILES: C(=O)(NC(=O)C)N[C@H]1[C@@H](OC(=O)C)CSC1
• Canonical SMILES: CC(=O)O[C@H]1CSC[C@H]1NC(=O)NC(=O)C
• InChI: InChI=1S/C9H14N2O4S/c1-5(12)10-9(14)11-7-3-16-4-8(7)15-6(2)13/h7-8H,3-4H2,1-2H3,(H2,10,11,12,14)/t7-,8+/m1/s1
• InChIKey: OWXRNMADXPMIAB-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[(acetylcarbamoyl)amino]thiolan-3-yl acetate
• IUPAC Traditional name: (3R,4S)-4-[(acetylcarbamoyl)amino]thiolan-3-yl acetate

Database IDs

• PubChem SID: 164236789
• PubChem CID: 788058

CALCULATED PROPERTIES

• Acid pKa: 11.770049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9198334
• LogD (pH = 7.4): -0.9198515
• Log P: -0.9198332
• Molar Refractivity: 57.7495 cm^3
• Polarizability: 22.97384 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds