ethyl 2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 168446
• Molecular Formular: C17H30N2O7
• Molecular Mass: 374.4293
• Monoisotopic Mass: 374.20530131
• SMILES: O(C(=O)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)OCC)C(C)(C)C
• Canonical SMILES: CCOC(=O)C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H30N2O7/c1-8-24-14(22)12(19-15(23)26-17(5,6)7)13(21)18-10-9-11(20)25-16(2,3)4/h12H,8-10H2,1-7H3,(H,18,21)(H,19,23)
• InChIKey: SARYWLRCUHZXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-[(tert-butoxycarbonyl)amino]acetate
• Synonyms: N-[(1,1-Dimethylethoxy)carbonyl]-O-ethyl-3-oxoseryl-β-alanine 1,1-Dimethylethyl Ester; Ethyl 3-(3-tert-Butoxy-3-oxopropylamino)-2-(N-boc-amino)-3-oxopropanoate

Database IDs

• CAS Number: 1076200-11-7
• PubChem SID: 162262578
• PubChem CID: 45039190

CALCULATED PROPERTIES

• Acid pKa: 12.987742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.173225
• LogD (pH = 7.4): 1.1732241
• Log P: 1.173225
• Molar Refractivity: 92.4518 cm^3
• Polarizability: 36.832165 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Ethanol; Ethyl Acetate
• Apperance: White Solid