(2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 134768
• Molecular Formular: C26H32N2O6
• Molecular Mass: 470.5288978
• Monoisotopic Mass: 470.22010654
• SMILES: CC(C)(C)OC(=O)[15NH]CCCC[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][C@H](C(=O)O)CCCC[15NH]C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H32N2O6/c1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1/i27+1,28+1
• InChIKey: UMRUUWFGLGNQLI-SBAWBPENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-6-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• Synonyms: L-Lysine-15N2, α-N-Fmoc, ε-N-t-Boc; Fmoc-Lys(Boc)-OH-15N2

Database IDs

• MDL Number: MFCD08702795
• PubChem SID: 162229044
• PubChem CID: 71308902

CALCULATED PROPERTIES

• Acid pKa: 3.64854
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5570035
• LogD (pH = 7.4): 1.0800352
• Log P: 4.405514
• Molar Refractivity: 126.7623 cm^3
• Polarizability: 50.63361 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 °C(lit.)
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 468.54 by atom % calculation
• Linear Formula: (Boc-15NH)(CH2)4CH(15NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 577960

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.