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

• ChemBase ID: 811418
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: C(=O)(C[C@H](C1CCCCC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C1CCCCC1)CC(=O)O
• InChI: InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
• InChIKey: JRQQQMPMEZFLGD-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.6728663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8691336
• LogD (pH = 7.4): 0.09131126
• Log P: 2.7556849
• Molar Refractivity: 70.991 cm^3
• Polarizability: 28.24244 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%