methyl (2R,3S,4S)-3-(acetyloxy)-4-benzamidothiolane-2-carboxylate

• ChemBase ID: 184450
• Molecular Formular: C15H17NO5S
• Molecular Mass: 323.36418
• Monoisotopic Mass: 323.08274365
• SMILES: [C@@H]1([C@H]([C@H](NC(=O)c2ccccc2)CS1)OC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1SC[C@H]([C@@H]1OC(=O)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H17NO5S/c1-9(17)21-12-11(8-22-13(12)15(19)20-2)16-14(18)10-6-4-3-5-7-10/h3-7,11-13H,8H2,1-2H3,(H,16,18)/t11-,12+,13-/m1/s1
• InChIKey: WNBOFWNHZSGIQT-FRRDWIJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,3S,4S)-3-(acetyloxy)-4-benzamidothiolane-2-carboxylate
• IUPAC Traditional name: methyl (2R,3S,4S)-3-(acetyloxy)-4-benzamidothiolane-2-carboxylate

Database IDs

• PubChem SID: 164240360
• PubChem CID: 11872794

CALCULATED PROPERTIES

• Acid pKa: 15.049687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0634632
• LogD (pH = 7.4): 1.0634637
• Log P: 1.0634637
• Molar Refractivity: 80.7208 cm^3
• Polarizability: 31.840254 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds