2-[(carbamoylmethyl)amino]acetamide

• ChemBase ID: 268975
• Molecular Formular: C4H9N3O2
• Molecular Mass: 131.13316
• Monoisotopic Mass: 131.06947654
• SMILES: C(=O)(N)CNCC(=O)N
• Canonical SMILES: NC(=O)CNCC(=O)N
• InChI: InChI=1S/C4H9N3O2/c5-3(8)1-7-2-4(6)9/h7H,1-2H2,(H2,5,8)(H2,6,9)
• InChIKey: HGMBEFYZNDKFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamoylmethyl)amino]acetamide
• IUPAC Traditional name: 2-[(carbamoylmethyl)amino]acetamide
• Synonyms: 2-[(carbamoylmethyl)amino]acetamide

Database IDs

• MDL Number: MFCD11154607
• PubChem SID: 164324885
• PubChem CID: 5051771

CALCULATED PROPERTIES

• Acid pKa: 15.660288
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.662815
• LogD (pH = 7.4): -3.1142375
• Log P: -2.8507972
• Molar Refractivity: 30.507 cm^3
• Polarizability: 12.142224 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -2.542

Product Information

• Purity: 95%