2,2-diacetamidopropanoic acid

• ChemBase ID: 166738
• Molecular Formular: C7H12N2O4
• Molecular Mass: 188.18118
• Monoisotopic Mass: 188.07970687
• SMILES: C(C)(NC(=O)C)(NC(=O)C)C(=O)O
• Canonical SMILES: OC(=O)C(NC(=O)C)(NC(=O)C)C
• InChI: InChI=1S/C7H12N2O4/c1-4(10)8-7(3,6(12)13)9-5(2)11/h1-3H3,(H,8,10)(H,9,11)(H,12,13)
• InChIKey: XSWWTBWNVZPJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diacetamidopropanoic acid
• IUPAC Traditional name: 2,2-diacetamidopropanoic acid
• Synonyms: NSC 10111; 2,2-Diacetamido-propionic Acid

Database IDs

• CAS Number: 98337-17-8
• PubChem SID: 162260871
• PubChem CID: 222988

CALCULATED PROPERTIES

• Acid pKa: 3.4700916
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4488587
• LogD (pH = 7.4): -4.8125663
• Log P: -1.4284469
• Molar Refractivity: 42.7504 cm^3
• Polarizability: 16.754286 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true