methyl 2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-2-methylpropanoate

• ChemBase ID: 606680
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(C(=O)OC)(NC(=O)CCC(=O)Nc1cc(ccc1)CC)(C)C
• Canonical SMILES: COC(=O)C(NC(=O)CCC(=O)Nc1cccc(c1)CC)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-5-12-7-6-8-13(11-12)18-14(20)9-10-15(21)19-17(2,3)16(22)23-4/h6-8,11H,5,9-10H2,1-4H3,(H,18,20)(H,19,21)
• InChIKey: YIWSCHKAKFVTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-2-methylpropanoate
• IUPAC Traditional name: methyl 2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-2-methylpropanoate
• Synonyms: methyl 2-({4-[(3-ethylphenyl)amino]-4-oxobutanoyl}amino)-2-methylpropanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.262685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.03595
• LogD (pH = 7.4): 2.0359447
• Log P: 2.03595
• Molar Refractivity: 88.2363 cm^3
• Polarizability: 33.700798 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -3.98
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8