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

• ChemBase ID: 227598
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: c1(c(NC(=O)NCCC(C)C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)NCCC(C)C
• InChI: InChI=1S/C14H20N2O3/c1-10(2)8-9-15-14(18)16-12-7-5-4-6-11(12)13(17)19-3/h4-7,10H,8-9H2,1-3H3,(H2,15,16,18)
• InChIKey: DVWGSSLNMDNIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283508
• PubChem CID: 71683979

CALCULATED PROPERTIES

• Acid pKa: 11.932236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3654816
• LogD (pH = 7.4): 3.3654697
• Log P: 3.3654819
• Molar Refractivity: 74.9419 cm^3
• Polarizability: 28.139944 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds