(2E)-3-(carbamoylamino)prop-2-enoic acid

• ChemBase ID: 186128
• Molecular Formular: C4H6N2O3
• Molecular Mass: 130.10204
• Monoisotopic Mass: 130.03784206
• SMILES: C(=C\NC(=O)N)/C(=O)O
• Canonical SMILES: NC(=O)N/C=C/C(=O)O
• InChI: InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/b2-1+
• InChIKey: JDSSVQWHYUVDDF-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(carbamoylamino)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(carbamoylamino)prop-2-enoic acid

Database IDs

• PubChem SID: 164242038
• PubChem CID: 1751482

CALCULATED PROPERTIES

• Acid pKa: 3.63537
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0705705
• LogD (pH = 7.4): -4.5397124
• Log P: -1.209345
• Molar Refractivity: 29.0471 cm^3
• Polarizability: 10.908819 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds