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

• ChemBase ID: 815278
• Molecular Formular: C16H30N2O4
• Molecular Mass: 314.4204
• Monoisotopic Mass: 314.22055745
• SMILES: C(=O)(CCN1CC(N(CC1)C(=O)OC(C)(C)C)CC(C)C)O
• Canonical SMILES: CC(CC1CN(CCC(=O)O)CCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H30N2O4/c1-12(2)10-13-11-17(7-6-14(19)20)8-9-18(13)15(21)22-16(3,4)5/h12-13H,6-11H2,1-5H3,(H,19,20)
• InChIKey: ZRWOQRKGKOYORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060814-04-1

CALCULATED PROPERTIES

• Acid pKa: 3.546682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.374757
• LogD (pH = 7.4): -0.46836492
• Log P: -0.37512517
• 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%