3-(5,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid

• ChemBase ID: 71800
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: C1(=O)NC(=O)N(CC1(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CC(C)(C)C(=O)NC1=O
• InChI: InChI=1S/C9H14N2O4/c1-9(2)5-11(4-3-6(12)13)8(15)10-7(9)14/h3-5H2,1-2H3,(H,12,13)(H,10,14,15)
• InChIKey: RFRVHFCFILXVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
• IUPAC Traditional name: 3-(5,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
• Synonyms: 3-(5,5-Dimethyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl)propanoic acid

Database IDs

• PubChem SID: 162103745
• PubChem CID: 53371455

CALCULATED PROPERTIES

• Acid pKa: 4.2394133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4569931
• LogD (pH = 7.4): -3.1818159
• Log P: -0.17553504
• Molar Refractivity: 50.5017 cm^3
• Polarizability: 19.678495 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT