methyl 3-{[(propan-2-yl)carbamoyl]amino}benzoate

• ChemBase ID: 121320
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1)NC(C)C
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)NC(C)C
• InChI: InChI=1S/C12H16N2O3/c1-8(2)13-12(16)14-10-6-4-5-9(7-10)11(15)17-3/h4-8H,1-3H3,(H2,13,14,16)
• InChIKey: YUYPALCKTCGZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(propan-2-yl)carbamoyl]amino}benzoate
• IUPAC Traditional name: methyl 3-[(isopropylcarbamoyl)amino]benzoate
• Synonyms: methyl 3-(3-isopropylureido)benzoate

Database IDs

• PubChem SID: 162215673
• PubChem CID: 2806333

CALCULATED PROPERTIES

• Acid pKa: 13.135938
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8779466
• LogD (pH = 7.4): 1.8779459
• Log P: 1.8779466
• Molar Refractivity: 65.6871 cm^3
• Polarizability: 24.466497 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true