ethyl 4-{[(tert-butoxy)carbonyl]amino}-3-oxobutanoate

• ChemBase ID: 242424
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: C(=O)(NCC(=O)CC(=O)OCC)OC(C)(C)C
• Canonical SMILES: CCOC(=O)CC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-5-16-9(14)6-8(13)7-12-10(15)17-11(2,3)4/h5-7H2,1-4H3,(H,12,15)
• InChIKey: MFRFJFDLZKHOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(tert-butoxy)carbonyl]amino}-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-[(tert-butoxycarbonyl)amino]-3-oxobutanoate
• Synonyms: ethyl 4-{[(tert-butoxy)carbonyl]amino}-3-oxobutanoate; ethyl 4-[(tert-butoxycarbonyl)amino]-3-oxobutanoate

Database IDs

• CAS Number: 67706-68-7
• MDL Number: MFCD11616704
• PubChem SID: 164298334
• PubChem CID: 11128564

CALCULATED PROPERTIES

• Acid pKa: 10.327985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3025047
• LogD (pH = 7.4): 1.3019992
• Log P: 1.0691779
• Molar Refractivity: 60.2893 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

• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%