3-(3-chlorophenyl)-3-[(2-ethylpyrimidin-5-yl)formamido]propanoic acid

• ChemBase ID: 319678
• Molecular Formular: C16H16ClN3O3
• Molecular Mass: 333.76954
• Monoisotopic Mass: 333.08801907
• SMILES: C(=O)(NC(CC(=O)O)c1cc(Cl)ccc1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC(c1cccc(c1)Cl)CC(=O)O
• InChI: InChI=1S/C16H16ClN3O3/c1-2-14-18-8-11(9-19-14)16(23)20-13(7-15(21)22)10-4-3-5-12(17)6-10/h3-6,8-9,13H,2,7H2,1H3,(H,20,23)(H,21,22)
• InChIKey: WOOZFXCAWUJUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-3-[(2-ethylpyrimidin-5-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-(3-chlorophenyl)-3-[(2-ethylpyrimidin-5-yl)formamido]propanoic acid
• Synonyms: 3-(3-chlorophenyl)-3-{[(2-ethyl-5-pyrimidinyl)carbonyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.514952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.30403987
• LogD (pH = 7.4): -1.1282008
• Log P: 2.285169
• Molar Refractivity: 85.8203 cm^3
• Polarizability: 32.55189 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -3.49
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6