(2S)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 752193
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cc2cc(C)ccc2nc1C)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H20N2O4/c1-12-3-8-18-15(9-12)11-17(13(2)22-18)20(25)23-19(21(26)27)10-14-4-6-16(24)7-5-14/h3-9,11,19,24H,10H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1
• InChIKey: HDULZBGQNYDFCR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: (2S)-2-{[(2,6-dimethylquinolin-3-yl)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.4314103
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.301568
• LogD (pH = 7.4): -0.11010283
• Log P: 2.3488536
• Molar Refractivity: 100.7655 cm^3
• Polarizability: 39.53341 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: 3.22
• LOG S: -4.03