1,3-diethyl 2-(carbamoylamino)propanedioate

• ChemBase ID: 167371
• Molecular Formular: C8H14N2O5
• Molecular Mass: 218.20716
• Monoisotopic Mass: 218.09027156
• SMILES: NC(=O)NC(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NC(=O)N
• InChI: InChI=1S/C8H14N2O5/c1-3-14-6(11)5(10-8(9)13)7(12)15-4-2/h5H,3-4H2,1-2H3,(H3,9,10,13)
• InChIKey: HHIQUVWDEJKFDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(carbamoylamino)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(carbamoylamino)propanedioate
• Synonyms: 2-[(Aminocarbonyl)amino]propanedioic Acid 1,3-Diethyl Ester; N-Carbamoylaminomalonic Acid Diethyl Ester; NSC 165525; NSC 239756; Diethyl Ureidomalonate

Database IDs

• CAS Number: 500880-58-0
• PubChem SID: 162261504
• PubChem CID: 295899

CALCULATED PROPERTIES

• Acid pKa: 11.107502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19578682
• LogD (pH = 7.4): -0.19586931
• Log P: -0.66245246
• Molar Refractivity: 49.1394 cm^3
• Polarizability: 19.56197 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Crystalline Solid
• Melting Point: 172-175°C