methyl 5-[(2R,3S,4S)-3-(acetyloxy)-4-benzamidothiolan-2-yl]pentanoate

• ChemBase ID: 184589
• Molecular Formular: C19H25NO5S
• Molecular Mass: 379.4705
• Monoisotopic Mass: 379.14534391
• SMILES: [C@@H]1([C@H](OC(=O)C)[C@H](SC1)CCCCC(=O)OC)NC(=O)c1ccccc1
• Canonical SMILES: COC(=O)CCCC[C@H]1SC[C@H]([C@@H]1OC(=O)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H25NO5S/c1-13(21)25-18-15(20-19(23)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(22)24-2/h3-5,8-9,15-16,18H,6-7,10-12H2,1-2H3,(H,20,23)/t15-,16-,18+/m1/s1
• InChIKey: PVEAODUKPHUVRQ-NUJGCVRESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240499
• PubChem CID: 7312617

CALCULATED PROPERTIES

• Acid pKa: 15.049914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3519094
• LogD (pH = 7.4): 2.3519099
• Log P: 2.3519099
• Molar Refractivity: 99.3299 cm^3
• Polarizability: 39.16384 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds