ethyl 3-{2-[(2,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate

• ChemBase ID: 406935
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)NC(CC(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)CC(C(C)C)NC(=O)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C19H28N2O4/c1-6-25-19(24)10-15(12(2)3)20-17(22)11-18(23)21-16-9-13(4)7-8-14(16)5/h7-9,12,15H,6,10-11H2,1-5H3,(H,20,22)(H,21,23)
• InChIKey: NDWZSSHUVDWDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{2-[(2,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate
• IUPAC Traditional name: ethyl 3-{2-[(2,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate
• Synonyms: ethyl 3-({3-[(2,5-dimethylphenyl)amino]-3-oxopropanoyl}amino)-4-methylpentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0685291
• LogD (pH = 7.4): 3.0685284
• Log P: 3.0685291
• Molar Refractivity: 97.7825 cm^3
• Polarizability: 37.299076 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.21
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 9