2-methyl-2-[(methylcarbamoyl)amino]propanoic acid

• ChemBase ID: 262242
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: C(=O)(NC(C(=O)O)(C)C)NC
• Canonical SMILES: CNC(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C6H12N2O3/c1-6(2,4(9)10)8-5(11)7-3/h1-3H3,(H,9,10)(H2,7,8,11)
• InChIKey: TULRPXJUYUTDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(methylcarbamoyl)amino]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[(methylcarbamoyl)amino]propanoic acid
• Synonyms: 2-methyl-2-[(methylcarbamoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09729838
• PubChem SID: 164318152
• PubChem CID: 16783138

CALCULATED PROPERTIES

• Acid pKa: 3.9808438
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9648505
• LogD (pH = 7.4): -3.6069229
• Log P: -0.4369683
• Molar Refractivity: 38.2278 cm^3
• Polarizability: 14.773194 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.018

Product Information

• Purity: 95%