2-[carbamoyl(methyl)amino]acetic acid

• ChemBase ID: 72267
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: C(=O)(N(CC(=O)O)C)N
• Canonical SMILES: OC(=O)CN(C(=O)N)C
• InChI: InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)
• InChIKey: SREKYKXYSQMOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[carbamoyl(methyl)amino]acetic acid
• IUPAC Traditional name: N-carbamoylsarcosine
• Synonyms: N-(Aminocarbonyl)-N-methylglycine; [(aminocarbonyl)(methyl)amino]acetic acid

Database IDs

• CAS Number: 30565-25-4
• MDL Number: MFCD07688008
• PubChem SID: 162037348
• PubChem CID: 439375

CALCULATED PROPERTIES

• Acid pKa: 3.8167686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1244998
• LogD (pH = 7.4): -4.6931
• Log P: -1.4384984
• Molar Refractivity: 29.0206 cm^3
• Polarizability: 11.164827 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -1.366

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%