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

• ChemBase ID: 580756
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc([nH]c1=O)C(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H21N3O4/c1-10(2)14-8-7-13(17(24)20-14)18(25)21-15(16(19)23)9-11-3-5-12(22)6-4-11/h3-8,10,15,22H,9H2,1-2H3,(H2,19,23)(H,20,24)(H,21,25)/t15-/m0/s1
• InChIKey: ZIZFJNJMKBTKQD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.476147
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.702927
• LogD (pH = 7.4): 0.69938695
• Log P: 0.70297235
• Molar Refractivity: 94.6538 cm^3
• Polarizability: 35.473976 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: -0.24
• LOG S: -2.23
• Polar Surface Area: 125.28 Å^2
• Rotatable Bonds: 6