2-[(methylcarbamoyl)amino]acetic acid

• ChemBase ID: 256727
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: C(=O)(NCC(=O)O)NC
• Canonical SMILES: CNC(=O)NCC(=O)O
• InChI: InChI=1S/C4H8N2O3/c1-5-4(9)6-2-3(7)8/h2H2,1H3,(H,7,8)(H2,5,6,9)
• InChIKey: JBGKTLCSARFDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01811284
• PubChem SID: 164312637
• PubChem CID: 16786632

CALCULATED PROPERTIES

• Acid pKa: 3.8203874
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.1210055
• LogD (pH = 7.4): -4.6913996
• Log P: -1.4384984
• Molar Refractivity: 29.0206 cm^3
• Polarizability: 11.164827 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -0.6

Product Information

• Purity: 95%