(2R)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 289598
• Molecular Formular: C12H23NO5
• Molecular Mass: 261.31472
• Monoisotopic Mass: 261.15762284
• SMILES: O=C(O)[C@H](NC(=O)OC(C)(C)C)COC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)COC(C)(C)C
• InChI: InChI=1S/C12H23NO5/c1-11(2,3)17-7-8(9(14)15)13-10(16)18-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m1/s1
• InChIKey: BPYLRGKEIUPMRJ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(tert-butoxy)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: (R)-3-(tert-Butoxy)-2-((tert-butoxycarbonyl)amino)propanoic acid

Database IDs

• CAS Number: 248921-66-6
• PubChem SID: 180675129
• PubChem CID: 6992546

CALCULATED PROPERTIES

• Acid pKa: 4.0644355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11583748
• LogD (pH = 7.4): -1.5573913
• Log P: 1.5635623
• Molar Refractivity: 65.4708 cm^3
• Polarizability: 26.032677 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%