[(2-methylbutan-2-yl)carbamoyl]formic acid

• ChemBase ID: 37702
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(C(=O)O)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)C(=O)O)(C)C
• InChI: InChI=1S/C7H13NO3/c1-4-7(2,3)8-5(9)6(10)11/h4H2,1-3H3,(H,8,9)(H,10,11)
• InChIKey: SXYKFPNCYFZNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methylbutan-2-yl)carbamoyl]formic acid
• IUPAC Traditional name: [(2-methylbutan-2-yl)carbamoyl]formic acid
• Synonyms: [(1,1-Dimethylpropyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 1015846-69-1
• MDL Number: MFCD09971299
• PubChem SID: 161001009
• PubChem CID: 25220603

CALCULATED PROPERTIES

• Acid pKa: 3.3828905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3939121
• LogD (pH = 7.4): -2.6825902
• Log P: 0.72946393
• Molar Refractivity: 39.4871 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false