1,3-diethyl 2-(2-methylpropanamido)propanedioate

• ChemBase ID: 259808
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: C(NC(=O)C(C)C)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NC(=O)C(C)C
• InChI: InChI=1S/C11H19NO5/c1-5-16-10(14)8(11(15)17-6-2)12-9(13)7(3)4/h7-8H,5-6H2,1-4H3,(H,12,13)
• InChIKey: WWYZLQQYWMHZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2-methylpropanamido)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2-methylpropanamido)propanedioate
• Synonyms: 1,3-diethyl 2-(2-methylpropanamido)propanedioate

Database IDs

• MDL Number: MFCD12644195
• PubChem SID: 164315718
• PubChem CID: 14964868

CALCULATED PROPERTIES

• Acid pKa: 10.114802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3812714
• LogD (pH = 7.4): 1.3804489
• Log P: 0.9146152
• Molar Refractivity: 59.6641 cm^3
• Polarizability: 23.8425 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%