benzyl (2R)-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

• ChemBase ID: 180869
• Molecular Formular: C23H24N2O7
• Molecular Mass: 440.44586
• Monoisotopic Mass: 440.15835112
• SMILES: N1(C(=O)OCc2ccccc2)[C@@H](C(=O)N[C@@H](C(=O)OC)Cc2ccc(cc2)O)CCC1=O
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H24N2O7/c1-31-22(29)18(13-15-7-9-17(26)10-8-15)24-21(28)19-11-12-20(27)25(19)23(30)32-14-16-5-3-2-4-6-16/h2-10,18-19,26H,11-14H2,1H3,(H,24,28)/t18-,19-/m1/s1
• InChIKey: WVVPMMMZEQMQFW-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}-5-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2R)-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164236779
• PubChem CID: 16395070

CALCULATED PROPERTIES

• Acid pKa: 9.502042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4047961
• LogD (pH = 7.4): 2.4014404
• Log P: 2.404839
• Molar Refractivity: 112.5563 cm^3
• Polarizability: 44.077335 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds