ethyl (2S)-2-[(3-{[(4-methylphenyl)methyl]amino}phenyl)formamido]propanoate

• ChemBase ID: 500262
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(N[C@H](C(=O)OCC)C)c1cc(NCc2ccc(cc2)C)ccc1
• Canonical SMILES: CCOC(=O)[C@@H](NC(=O)c1cccc(c1)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C20H24N2O3/c1-4-25-20(24)15(3)22-19(23)17-6-5-7-18(12-17)21-13-16-10-8-14(2)9-11-16/h5-12,15,21H,4,13H2,1-3H3,(H,22,23)/t15-/m0/s1
• InChIKey: OEOLTFBOMYYPRH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-[(3-{[(4-methylphenyl)methyl]amino}phenyl)formamido]propanoate
• IUPAC Traditional name: ethyl (2S)-2-[(3-{[(4-methylphenyl)methyl]amino}phenyl)formamido]propanoate
• Synonyms: ethyl (2S)-2-({3-[(4-methylbenzyl)amino]benzoyl}amino)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.142902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.305851
• LogD (pH = 7.4): 3.3076613
• Log P: 3.3076844
• Molar Refractivity: 99.9769 cm^3
• Polarizability: 37.468296 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.71
• LOG S: -4.85
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8