2-[({2-methoxy-5-[(propan-2-yloxy)carbonyl]phenyl}carbamoyl)methyl]benzoic acid

• ChemBase ID: 225561
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: C(=O)(c1cc(NC(=O)Cc2c(C(=O)O)cccc2)c(cc1)OC)OC(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)Cc1ccccc1C(=O)O)C(=O)OC(C)C
• InChI: InChI=1S/C20H21NO6/c1-12(2)27-20(25)14-8-9-17(26-3)16(10-14)21-18(22)11-13-6-4-5-7-15(13)19(23)24/h4-10,12H,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: AEUJQRHCJFPMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-methoxy-5-[(propan-2-yloxy)carbonyl]phenyl}carbamoyl)methyl]benzoic acid
• IUPAC Traditional name: 2-({[5-(isopropoxycarbonyl)-2-methoxyphenyl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281471
• PubChem CID: 71753349

CALCULATED PROPERTIES

• Log P: 3.3220675
• Molar Refractivity: 100.555 cm^3
• Polarizability: 37.788242 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.8516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6696907
• LogD (pH = 7.4): 0.084136344

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds