2-[(methoxycarbonyl)amino]-2-methylpropanoic acid

• ChemBase ID: 270681
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(NC(=O)OC)(C(=O)O)(C)C
• Canonical SMILES: COC(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C6H11NO4/c1-6(2,4(8)9)7-5(10)11-3/h1-3H3,(H,7,10)(H,8,9)
• InChIKey: GQSBWCLCEYQKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methoxycarbonyl)amino]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[(methoxycarbonyl)amino]-2-methylpropanoic acid
• Synonyms: 2-[(methoxycarbonyl)amino]-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD14608280
• PubChem SID: 164326591
• PubChem CID: 12086783

CALCULATED PROPERTIES

• Acid pKa: 3.7372694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4706059
• LogD (pH = 7.4): -2.9978797
• Log P: 0.2921923
• Molar Refractivity: 36.278 cm^3
• Polarizability: 14.371446 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.244

Product Information

• Purity: 95%