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

• ChemBase ID: 807734
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)(C[C@H](C1CCC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C1CCC1)CC(=O)O
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9(7-10(14)15)8-5-4-6-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m1/s1
• InChIKey: DSBXGUITJZILAS-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-cyclobutylpropanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-3-cyclobutylpropanoic acid
• Synonyms: (R)-3-TERT-BUTOXYCARBONYLAMINO-3-CYCLOBUTYL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.5681987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8877869
• LogD (pH = 7.4): -0.8864944
• Log P: 1.8665476
• Molar Refractivity: 61.789 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%