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

• ChemBase ID: 274334
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: C(=O)(NC(C(=O)O)(C)C)NCC
• Canonical SMILES: CCNC(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C7H14N2O3/c1-4-8-6(12)9-7(2,3)5(10)11/h4H2,1-3H3,(H,10,11)(H2,8,9,12)
• InChIKey: FICOUUMAOVAZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09728172
• PubChem SID: 164330244
• PubChem CID: 16781474

CALCULATED PROPERTIES

• Acid pKa: 4.073857
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5188756
• LogD (pH = 7.4): -3.195349
• Log P: -0.08016034
• Molar Refractivity: 42.9764 cm^3
• Polarizability: 16.58832 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%