2-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 288028
• Molecular Formular: C10H17NO6
• Molecular Mass: 247.24508
• Monoisotopic Mass: 247.10558727
• SMILES: O=C(O)C(NC(=O)OC(C)(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)CC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)
• InChIKey: WFPSMPYVXFVVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid
• Synonyms: 2-((tert-Butoxycarbonyl)amino)-4-methoxy-4-oxobutanoic acid

Database IDs

• CAS Number: 856417-64-6
• MDL Number: MFCD16619508
• PubChem SID: 180673559
• PubChem CID: 4104742

CALCULATED PROPERTIES

• Acid pKa: 3.7062669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3752841
• LogD (pH = 7.4): -2.8854697
• Log P: 0.41746822
• Molar Refractivity: 56.1748 cm^3
• Polarizability: 22.54816 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%