methyl (2S)-2-{[5-(tert-butylcarbamoyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridin-3-yl]formamido}-3-phenylpropanoate

• ChemBase ID: 690755
• Molecular Formular: C24H31N3O5
• Molecular Mass: 441.52004
• Monoisotopic Mass: 441.22637111
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O5/c1-15(2)27-13-17(20(28)18(14-27)22(30)26-24(3,4)5)21(29)25-19(23(31)32-6)12-16-10-8-7-9-11-16/h7-11,13-15,19H,12H2,1-6H3,(H,25,29)(H,26,30)/t19-/m0/s1
• InChIKey: QGAWCMRYXSCZAV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-(tert-butylcarbamoyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridin-3-yl]formamido}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-{[5-(tert-butylcarbamoyl)-1-isopropyl-4-oxopyridin-3-yl]formamido}-3-phenylpropanoate
• Synonyms: methyl N-({5-[(tert-butylamino)carbonyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-L-phenylalaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.312429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3410628
• LogD (pH = 7.4): 2.3410585
• Log P: 2.3410633
• Molar Refractivity: 121.4371 cm^3
• Polarizability: 46.677536 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -6.21
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 7