2-[({4-[(2-methylpropoxy)carbonyl]phenyl}carbamoyl)methyl]benzoic acid

• ChemBase ID: 225562
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: C(=O)(Cc1c(C(=O)O)cccc1)Nc1ccc(C(=O)OCC(C)C)cc1
• Canonical SMILES: CC(COC(=O)c1ccc(cc1)NC(=O)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C20H21NO5/c1-13(2)12-26-20(25)14-7-9-16(10-8-14)21-18(22)11-15-5-3-4-6-17(15)19(23)24/h3-10,13H,11-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: MQPXYGSSVRQAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({4-[(2-methylpropoxy)carbonyl]phenyl}carbamoyl)methyl]benzoic acid
• IUPAC Traditional name: 2-[({4-[(2-methylpropoxy)carbonyl]phenyl}carbamoyl)methyl]benzoic acid

Database IDs

• PubChem SID: 164281472
• PubChem CID: 10089540

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2982824
• LogD (pH = 7.4): 0.71273494
• Log P: 3.950659
• Molar Refractivity: 98.6686 cm^3
• Polarizability: 37.08457 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds