(2S)-5-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid

• ChemBase ID: 139776
• Molecular Formular: C24H27NO6
• Molecular Mass: 426.4676889
• Monoisotopic Mass: 426.18087248
• SMILES: CC(C)(C)OC(=O)CC[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][C@H](C(=O)O)CCC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H27NO6/c1-24(2,3)31-21(26)13-12-20(22(27)28)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)/t20-/m0/s1/i25+1
• InChIKey: OTKXCALUHMPIGM-HWAMHAJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC Traditional name: (2S)-5-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-glutamic acid-15N,γ-O-t-butyl ester; L-Glutamic acid-15N N-Fmoc,γ-O-t-butyl ester; Fmoc-Glu(OtBu)-OH-15N

Database IDs

• MDL Number: MFCD01075630
• PubChem SID: 162234024
• PubChem CID: 71310329

CALCULATED PROPERTIES

• Acid pKa: 3.800272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1900873
• LogD (pH = 7.4): 0.6297624
• Log P: 3.89202
• Molar Refractivity: 113.9422 cm^3
• Polarizability: 45.81322 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]25/D -4.21°, c = 1 in acetic acid: water (4:1)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 426.48 by atom % calculation
• Linear Formula: t-Bu-O2C(CH2)2CH(15NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 609153

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.