(2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 453833
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c12c(nc(cc1O)CN[C@H](C(=O)N)Cc1ccc(cc1)O)c(cc(c2)C)C
• Canonical SMILES: NC(=O)[C@H](Cc1ccc(cc1)O)NCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C21H23N3O3/c1-12-7-13(2)20-17(8-12)19(26)10-15(24-20)11-23-18(21(22)27)9-14-3-5-16(25)6-4-14/h3-8,10,18,23,25H,9,11H2,1-2H3,(H2,22,27)(H,24,26)/t18-/m0/s1
• InChIKey: GNKRWWWDAYOQOZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.467256
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.5351462
• LogD (pH = 7.4): 2.921426
• Log P: 3.0865645
• Molar Refractivity: 103.769 cm^3
• Polarizability: 41.37614 Å^3
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.9
• LOG S: -3.76
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 6