2-{[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]methoxy}acetic acid

• ChemBase ID: 268945
• Molecular Formular: C9H15NO6
• Molecular Mass: 233.2185
• Monoisotopic Mass: 233.08993721
• SMILES: C(=O)(C(NC(=O)COCC(=O)O)C)OCC
• Canonical SMILES: CC(C(=O)OCC)NC(=O)COCC(=O)O
• InChI: InChI=1S/C9H15NO6/c1-3-16-9(14)6(2)10-7(11)4-15-5-8(12)13/h6H,3-5H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: CFHSISNRUUJSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]methoxy}acetic acid
• IUPAC Traditional name: {[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]methoxy}acetic acid
• Synonyms: 2-{[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]methoxy}acetic acid

Database IDs

• MDL Number: MFCD14680413
• PubChem SID: 164324855
• PubChem CID: 50987990

CALCULATED PROPERTIES

• Acid pKa: 3.3711643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0684228
• LogD (pH = 7.4): -4.363337
• Log P: -0.95330095
• Molar Refractivity: 51.9968 cm^3
• Polarizability: 20.739573 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.114

Product Information

• Purity: 95%