(2E)-2-[(carbamoylamino)imino]propanoic acid

• ChemBase ID: 37609
• Molecular Formular: C4H7N3O3
• Molecular Mass: 145.11668
• Monoisotopic Mass: 145.0487411
• SMILES: C(=N\NC(=O)N)(/C(=O)O)\C
• Canonical SMILES: NC(=O)N/N=C(/C(=O)O)\C
• InChI: InChI=1S/C4H7N3O3/c1-2(3(8)9)6-7-4(5)10/h1H3,(H,8,9)(H3,5,7,10)/b6-2+
• InChIKey: MGIAKYQGSBSNMG-QHHAFSJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(carbamoylamino)imino]propanoic acid
• IUPAC Traditional name: (2E)-2-[(carbamoylamino)imino]propanoic acid
• Synonyms: (2E)-2-[(Aminocarbonyl)hydrazono]propanoic acid

Database IDs

• MDL Number: MFCD00462853
• PubChem SID: 161000916
• PubChem CID: 5354199

CALCULATED PROPERTIES

• Acid pKa: 2.9933445
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.313098
• LogD (pH = 7.4): -4.3198485
• Log P: -0.8444594
• Molar Refractivity: 31.5894 cm^3
• Polarizability: 11.937032 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false