(2R)-3-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid

• ChemBase ID: 59709
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c(=O)c2c(nc1)cccc2)[C@@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@@H](n1cnc2c(c1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C13H14N2O3/c1-8(2)11(13(17)18)15-7-14-10-6-4-3-5-9(10)12(15)16/h3-8,11H,1-2H3,(H,17,18)/t11-/m1/s1
• InChIKey: LZSQSGNCXDYHMC-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid
• IUPAC Traditional name: (2R)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoic acid
• Synonyms: (2R)-3-Methyl-2-(4-oxoquinazolin-3(4H)-yl)-butanoic acid

Database IDs

• CAS Number: 880810-89-9
• MDL Number: MFCD18064666
• PubChem SID: 162064472
• PubChem CID: 41063148

CALCULATED PROPERTIES

• Acid pKa: 3.4896717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16821402
• LogD (pH = 7.4): -1.5101188
• Log P: 1.6296657
• Molar Refractivity: 67.3702 cm^3
• Polarizability: 24.739077 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false