ethyl 2-{[(2-ethoxy-2-oxoethyl)carbamoyl]amino}acetate

• ChemBase ID: 268262
• Molecular Formular: C9H16N2O5
• Molecular Mass: 232.23374
• Monoisotopic Mass: 232.10592162
• SMILES: C(=O)(NCC(=O)OCC)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)NCC(=O)OCC
• InChI: InChI=1S/C9H16N2O5/c1-3-15-7(12)5-10-9(14)11-6-8(13)16-4-2/h3-6H2,1-2H3,(H2,10,11,14)
• InChIKey: QJDUESMPRYWWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(2-ethoxy-2-oxoethyl)carbamoyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[(2-ethoxy-2-oxoethyl)carbamoyl]amino}acetate
• Synonyms: ethyl 2-{[(2-ethoxy-2-oxoethyl)carbamoyl]amino}acetate

Database IDs

• MDL Number: MFCD13423578
• PubChem SID: 164324172
• PubChem CID: 251730

CALCULATED PROPERTIES

• Acid pKa: 14.327974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9551111
• LogD (pH = 7.4): -0.95511115
• Log P: -0.9551111
• Molar Refractivity: 54.1406 cm^3
• Polarizability: 21.372503 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.751

Product Information

• Purity: 95%