(2S,3S)-2-[(5-methoxy-4-oxo-1,4-dihydropyridin-2-yl)formamido]-3-methylpentanamide

• ChemBase ID: 825449
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)c1[nH]cc(c(=O)c1)OC)C
• InChI: InChI=1S/C13H19N3O4/c1-4-7(2)11(12(14)18)16-13(19)8-5-9(17)10(20-3)6-15-8/h5-7,11H,4H2,1-3H3,(H2,14,18)(H,15,17)(H,16,19)/t7-,11-/m0/s1
• InChIKey: PYTRJLQZQVLFTE-CPCISQLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-[(5-methoxy-4-oxo-1,4-dihydropyridin-2-yl)formamido]-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)formamido]-3-methylpentanamide
• Synonyms: N~2~-[(5-methoxy-4-oxo-1,4-dihydropyridin-2-yl)carbonyl]-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.26954
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.24408716
• LogD (pH = 7.4): -0.24956228
• Log P: -0.24401653
• Molar Refractivity: 74.3565 cm^3
• Polarizability: 27.862427 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.55
• LOG S: -1.24
• Polar Surface Area: 114.28 Å^2
• Rotatable Bonds: 6