methyl (2S)-2-({5-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridin-3-yl}formamido)-2-phenylacetate

• ChemBase ID: 430902
• Molecular Formular: C24H31N3O6
• Molecular Mass: 457.51944
• Monoisotopic Mass: 457.22128573
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCCOC
• InChI: InChI=1S/C24H31N3O6/c1-16(2)10-12-27-14-18(22(29)25-11-13-32-3)21(28)19(15-27)23(30)26-20(24(31)33-4)17-8-6-5-7-9-17/h5-9,14-16,20H,10-13H2,1-4H3,(H,25,29)(H,26,30)/t20-/m0/s1
• InChIKey: FAFUMXVEJLJTTQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({5-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridin-3-yl}formamido)-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-({5-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-4-oxopyridin-3-yl}formamido)-2-phenylacetate
• Synonyms: methyl (2S)-({[5-{[(2-methoxyethyl)amino]carbonyl}-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinyl]carbonyl}amino)(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.881325
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7890017
• LogD (pH = 7.4): 1.7889893
• Log P: 1.7890021
• Molar Refractivity: 123.1748 cm^3
• Polarizability: 47.390263 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.04
• LOG S: -5.28
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 9