methyl 2-{[(2-methylpropyl)carbamoyl]amino}benzoate

• ChemBase ID: 121363
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(c(NC(=O)NCC(C)C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)NCC(C)C
• InChI: InChI=1S/C13H18N2O3/c1-9(2)8-14-13(17)15-11-7-5-4-6-10(11)12(16)18-3/h4-7,9H,8H2,1-3H3,(H2,14,15,17)
• InChIKey: IVUYGTMNAYCRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2-methylpropyl)carbamoyl]amino}benzoate
• IUPAC Traditional name: methyl 2-{[(2-methylpropyl)carbamoyl]amino}benzoate
• Synonyms: methyl 2-(3-isobutylureido)benzoate

Database IDs

• PubChem SID: 162215716
• PubChem CID: 39732860

CALCULATED PROPERTIES

• Acid pKa: 11.931176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9988668
• LogD (pH = 7.4): 2.9988546
• Log P: 2.9988668
• Molar Refractivity: 70.2639 cm^3
• Polarizability: 26.303488 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true