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

• ChemBase ID: 122008
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C11H10N2O4/c1-6(10(15)16)13-9(14)7-4-2-3-5-8(7)12-11(13)17/h2-6H,1H3,(H,12,17)(H,15,16)/t6-/m0/s1
• InChIKey: YJYPPYZFHRALHS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoic acid
• Synonyms: (S)-2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)propanoic acid

Database IDs

• PubChem SID: 162216361
• PubChem CID: 7061926

CALCULATED PROPERTIES

• Acid pKa: 3.2401402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57213163
• LogD (pH = 7.4): -1.7707759
• Log P: 1.6673712
• Molar Refractivity: 59.2513 cm^3
• Polarizability: 21.636925 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true