2,3-bis(benzoyloxy)-4-{[1-(benzylamino)-3-chloropropan-2-yl]oxy}-4-oxobutanoic acid

• ChemBase ID: 82171
• Molecular Formular: C28H26ClNO8
• Molecular Mass: 539.96094
• Monoisotopic Mass: 539.13469448
• SMILES: O(C(C(OC(=O)c1ccccc1)C(=O)O)C(=O)OC(CNCc1ccccc1)CCl)C(=O)c1ccccc1
• Canonical SMILES: ClCC(OC(=O)C(C(C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)CNCc1ccccc1
• InChI: InChI=1S/C28H26ClNO8/c29-16-22(18-30-17-19-10-4-1-5-11-19)36-28(35)24(38-27(34)21-14-8-3-9-15-21)23(25(31)32)37-26(33)20-12-6-2-7-13-20/h1-15,22-24,30H,16-18H2,(H,31,32)
• InChIKey: ZUAJUCVCIVWSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(benzoyloxy)-4-{[1-(benzylamino)-3-chloropropan-2-yl]oxy}-4-oxobutanoic acid
• IUPAC Traditional name: 2,3-bis(benzoyloxy)-4-{[1-(benzylamino)-3-chloropropan-2-yl]oxy}-4-oxobutanoic acid
• Synonyms: 2,3-bis(benzoyloxy)-4-[2-(benzylamino)-1-(chloromethyl)ethoxy]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD01313900
• PubChem SID: 162069290
• PubChem CID: 2778189

CALCULATED PROPERTIES

• Acid pKa: 3.199427
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.919057
• LogD (pH = 7.4): 2.8819842
• Log P: 2.9191582
• Molar Refractivity: 136.977 cm^3
• Polarizability: 54.098927 Å^3
• Polar Surface Area: 128.23 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false