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

• ChemBase ID: 795849
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: [C@H](C(=O)O)(C1CCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)C1CCC1
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8(9(13)14)7-5-4-6-7/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-/m1/s1
• InChIKey: OHDFGIXTRBDGRB-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclobutylacetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](cyclobutyl)acetic acid
• Synonyms: (R)-2-((tert-Butoxycarbonyl)aMino)-2-cyclobutylacetic acid

Database IDs

• CAS Number: 155905-78-5

CALCULATED PROPERTIES

• Acid pKa: 4.0476637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31794626
• LogD (pH = 7.4): -1.3493723
• Log P: 1.7817241
• Molar Refractivity: 57.1647 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%