methyl 5-[(2S,3S,4R)-4-benzamido-3-chlorothiolan-2-yl]pentanoate

• ChemBase ID: 183838
• Molecular Formular: C17H22ClNO3S
• Molecular Mass: 355.87948
• Monoisotopic Mass: 355.10089225
• SMILES: [C@H]1(NC(=O)c2ccccc2)[C@@H]([C@@H](SC1)CCCCC(=O)OC)Cl
• Canonical SMILES: COC(=O)CCCC[C@@H]1SC[C@H]([C@@H]1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H22ClNO3S/c1-22-15(20)10-6-5-9-14-16(18)13(11-23-14)19-17(21)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3,(H,19,21)/t13-,14+,16+/m1/s1
• InChIKey: CYFNCZCKUMVNJB-YCPHGPKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2S,3S,4R)-4-benzamido-3-chlorothiolan-2-yl]pentanoate
• IUPAC Traditional name: methyl 5-[(2S,3S,4R)-4-benzamido-3-chlorothiolan-2-yl]pentanoate

Database IDs

• PubChem SID: 164239748
• PubChem CID: 7076307

CALCULATED PROPERTIES

• Acid pKa: 15.065798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2653759
• LogD (pH = 7.4): 3.2653763
• Log P: 3.2653763
• Molar Refractivity: 93.2294 cm^3
• Polarizability: 36.52642 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds