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

• ChemBase ID: 285245
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C(=O)(NC(C(=O)O)C1CCCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1CCCCC1)C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: QSUXZIPXYDQFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](cyclohexyl)acetic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetic acid; 2-((tert-Butoxycarbonyl)amino)-2-cyclohexylacetic acid; tert-Butoxycarbonylamino-cyclohexyl-acetic acid

Database IDs

• CAS Number: 35264-05-2
• MDL Number: MFCD04115511
• PubChem SID: 180670776
• PubChem CID: 3559319

CALCULATED PROPERTIES

• Acid pKa: 4.1653833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3193614
• LogD (pH = 7.4): -0.3858475
• Log P: 2.6708615
• Molar Refractivity: 66.3667 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.293

Product Information

• Purity: 95%; 95+%; 97%