methyl (2R)-2-({1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxo-1,4-dihydropyridin-3-yl}formamido)propanoate

• ChemBase ID: 642939
• Molecular Formular: C24H31N3O6
• Molecular Mass: 457.51944
• Monoisotopic Mass: 457.22128573
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1cn(cc(c1=O)C(=O)NCCC(C)C)Cc1ccccc1OC)C
• InChI: InChI=1S/C24H31N3O6/c1-15(2)10-11-25-22(29)18-13-27(12-17-8-6-7-9-20(17)32-4)14-19(21(18)28)23(30)26-16(3)24(31)33-5/h6-9,13-16H,10-12H2,1-5H3,(H,25,29)(H,26,30)/t16-/m1/s1
• InChIKey: LVUKVXSWTGEXDB-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-({1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxo-1,4-dihydropyridin-3-yl}formamido)propanoate
• IUPAC Traditional name: methyl (2R)-2-({1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxopyridin-3-yl}formamido)propanoate
• Synonyms: methyl N-[(1-(2-methoxybenzyl)-5-{[(3-methylbutyl)amino]carbonyl}-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-D-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.012458
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0351138
• LogD (pH = 7.4): 2.0351048
• Log P: 2.0351143
• Molar Refractivity: 123.3431 cm^3
• Polarizability: 47.375774 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.11
• LOG S: -6.09
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 8