2-[({[(2-methylpropyl)carbamoyl]methyl}carbamoyl)methyl]benzoic acid

• ChemBase ID: 225956
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(c1c(CC(=O)NCC(=O)NCC(C)C)cccc1)O
• Canonical SMILES: CC(CNC(=O)CNC(=O)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C15H20N2O4/c1-10(2)8-16-14(19)9-17-13(18)7-11-5-3-4-6-12(11)15(20)21/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: UFRVJKARJHXLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[(2-methylpropyl)carbamoyl]methyl}carbamoyl)methyl]benzoic acid
• IUPAC Traditional name: 2-[({[(2-methylpropyl)carbamoyl]methyl}carbamoyl)methyl]benzoic acid

Database IDs

• PubChem SID: 164281866
• PubChem CID: 71691954

CALCULATED PROPERTIES

• Acid pKa: 3.8516717
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.82797736
• LogD (pH = 7.4): -2.413559
• Log P: 0.8243304
• Molar Refractivity: 77.8884 cm^3
• Polarizability: 29.84224 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds