2-{4-[(tert-butoxy)carbonyl]-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazin-2-yl}acetic acid

• ChemBase ID: 288328
• Molecular Formular: C26H30N2O6
• Molecular Mass: 466.5262
• Monoisotopic Mass: 466.21038669
• SMILES: O=C(O)CC1N(C(=O)OCC2c3ccccc3c3ccccc23)CCN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: OC(=O)CC1CN(CCN1C(=O)OCC1c2ccccc2c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H30N2O6/c1-26(2,3)34-24(31)27-12-13-28(17(15-27)14-23(29)30)25(32)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22H,12-16H2,1-3H3,(H,29,30)
• InChIKey: XHEXEZVLDQGZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazin-2-yl}acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazin-2-yl]acetic acid
• Synonyms: 4-Boc-1-Fmoc-2-piperazineacetic acid

Database IDs

• CAS Number: 183742-34-9
• PubChem SID: 180673859
• PubChem CID: 2756796

CALCULATED PROPERTIES

• Acid pKa: 4.264093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4860477
• LogD (pH = 7.4): 0.7554328
• Log P: 3.7442734
• Molar Refractivity: 125.1 cm^3
• Polarizability: 49.90869 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%