(2S)-2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 709627
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H19N3O4/c1-2-12-8-11(9-15(22)19-12)17(24)20-14(16(18)23)7-10-3-5-13(21)6-4-10/h3-6,8-9,14,21H,2,7H2,1H3,(H2,18,23)(H,19,22)(H,20,24)/t14-/m0/s1
• InChIKey: KYGUXLSGJORLFI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-[(2-ethyl-6-oxo-1H-pyridin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.487951
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.18576571
• LogD (pH = 7.4): 0.1823114
• Log P: 0.18581031
• Molar Refractivity: 90.1071 cm^3
• Polarizability: 33.639668 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.55
• LOG S: -1.86
• Polar Surface Area: 125.28 Å^2
• Rotatable Bonds: 6