(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoic acid

• ChemBase ID: 209836
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=c1n([C@H](C(=O)O)Cc2ccccc2)c(=O)c2c(n1C)cccc2
• InChI: InChI=1S/C18H16N2O4/c1-19-14-10-6-5-9-13(14)16(21)20(18(19)24)15(17(22)23)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,22,23)/t15-/m0/s1
• InChIKey: ZNXKQDPGHAYKBF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164265746
• PubChem CID: 1788428

CALCULATED PROPERTIES

• Acid pKa: 3.5487456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5929987
• LogD (pH = 7.4): -0.8224832
• Log P: 2.5377636
• Molar Refractivity: 86.9862 cm^3
• Polarizability: 32.970047 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds