5-[(2R,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoic acid

• ChemBase ID: 190525
• Molecular Formular: C23H26N2O4S
• Molecular Mass: 426.52854
• Monoisotopic Mass: 426.16132832
• SMILES: N([C@@H]1[C@H](NC(=O)c2ccccc2)CS[C@@H]1CCCCC(=O)O)C(=O)c1ccccc1
• Canonical SMILES: OC(=O)CCCC[C@H]1SC[C@H]([C@H]1NC(=O)c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C23H26N2O4S/c26-20(27)14-8-7-13-19-21(25-23(29)17-11-5-2-6-12-17)18(15-30-19)24-22(28)16-9-3-1-4-10-16/h1-6,9-12,18-19,21H,7-8,13-15H2,(H,24,28)(H,25,29)(H,26,27)/t18-,19-,21-/m1/s1
• InChIKey: DOBCSAZFJKTPFM-SFHLNBCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoic acid
• IUPAC Traditional name: 5-[(2R,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoic acid

Database IDs

• PubChem SID: 164246435
• PubChem CID: 16397546

CALCULATED PROPERTIES

• Acid pKa: 4.293033
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0999393
• LogD (pH = 7.4): 0.3629579
• Log P: 3.3310297
• Molar Refractivity: 117.1811 cm^3
• Polarizability: 45.02044 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds