(2R)-2-{[(2R)-1-[(benzyloxy)carbonyl]-5-oxopyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 185136
• Molecular Formular: C22H22N2O7
• Molecular Mass: 426.41928
• Monoisotopic Mass: 426.14270105
• SMILES: N1(C(=O)OCc2ccccc2)[C@@H](C(=O)N[C@@H](C(=O)O)Cc2ccc(cc2)O)CCC1=O
• Canonical SMILES: OC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H22N2O7/c25-16-8-6-14(7-9-16)12-17(21(28)29)23-20(27)18-10-11-19(26)24(18)22(30)31-13-15-4-2-1-3-5-15/h1-9,17-18,25H,10-13H2,(H,23,27)(H,28,29)/t17-,18-/m1/s1
• InChIKey: UHDRGDWZXSOMOP-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(2R)-1-[(benzyloxy)carbonyl]-5-oxopyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(2R)-1-[(benzyloxy)carbonyl]-5-oxopyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

Database IDs

• PubChem SID: 164241046
• PubChem CID: 16396192

CALCULATED PROPERTIES

• Acid pKa: 3.4195428
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.19002806
• LogD (pH = 7.4): -1.1423278
• Log P: 2.258945
• Molar Refractivity: 107.7872 cm^3
• Polarizability: 42.00394 Å^3
• Polar Surface Area: 133.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds