3-{4-[(tert-butoxy)carbonyl]-2-(2-methylpropyl)piperazin-1-yl}propanoic acid

• ChemBase ID: 815284
• Molecular Formular: C16H30N2O4
• Molecular Mass: 314.4204
• Monoisotopic Mass: 314.22055745
• SMILES: C(=O)(CCN1C(CN(CC1)C(=O)OC(C)(C)C)CC(C)C)O
• Canonical SMILES: CC(CC1CN(CCN1CCC(=O)O)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H30N2O4/c1-12(2)10-13-11-18(15(21)22-16(3,4)5)9-8-17(13)7-6-14(19)20/h12-13H,6-11H2,1-5H3,(H,19,20)
• InChIKey: RGFHYNUJMYWNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(tert-butoxy)carbonyl]-2-(2-methylpropyl)piperazin-1-yl}propanoic acid
• IUPAC Traditional name: 3-[4-(tert-butoxycarbonyl)-2-(2-methylpropyl)piperazin-1-yl]propanoic acid
• Synonyms: 3-(4-(tert-butoxycarbonyl)-2-isobutylpiperazin-1-yl)propanoic acid

Database IDs

• CAS Number: 1060814-06-3

CALCULATED PROPERTIES

• Acid pKa: 3.5345795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39584953
• LogD (pH = 7.4): -0.43597686
• Log P: -0.3944798
• Molar Refractivity: 84.615 cm^3
• Polarizability: 33.438385 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%