methyl 2-[3-(2-methylphenyl)-3-phenylpropanamido]acetate

• ChemBase ID: 561291
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C(c1c(C)cccc1)(CC(=O)NCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C19H21NO3/c1-14-8-6-7-11-16(14)17(15-9-4-3-5-10-15)12-18(21)20-13-19(22)23-2/h3-11,17H,12-13H2,1-2H3,(H,20,21)
• InChIKey: QSJWPQZHXNXALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(2-methylphenyl)-3-phenylpropanamido]acetate
• IUPAC Traditional name: methyl 2-[3-(2-methylphenyl)-3-phenylpropanamido]acetate
• Synonyms: methyl N-[3-(2-methylphenyl)-3-phenylpropanoyl]glycinate

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 89.224 cm^3
• Polarizability: 34.70583 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.9038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.030418
• LogD (pH = 7.4): 3.0304167
• Log P: 3.0304182

供应商提供(Chembridge)

• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -5.06