5-{[(tert-butoxy)carbonyl]oxy}-2-[({[(9H-fluoren-9-ylmethoxy)carbonyl]oxy}carbonyl)amino]-5-oxo(1,2,3,4,5-13C5)pentanoic acid

• ChemBase ID: 135641
• Molecular Formular: C26H27NO10
• Molecular Mass: 519.44996309
• Monoisotopic Mass: 519.17730515
• SMILES: CC(C)(C)OC(=O)O[13C](=O)[13CH2][13CH2][13CH]([13C](=O)O)[15NH]C(=O)OC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][13CH]([13C](=O)O)[13CH2][13CH2][13C](=O)OC(=O)OC(C)(C)C)OC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H27NO10/c1-26(2,3)37-25(33)35-21(28)13-12-20(22(29)30)27-23(31)36-24(32)34-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,27,31)(H,29,30)/i12+1,13+1,20+1,21+1,22+1,27+1
• InChIKey: FDYBNOVXBMCGNW-CKXUOWENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]oxy}-2-[({[(9H-fluoren-9-ylmethoxy)carbonyl]oxy}carbonyl)amino]-5-oxo(1,2,3,4,5-^1^3C₅)pentanoic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)oxy]-2-[({[(9H-fluoren-9-ylmethoxy)carbonyl]oxy}carbonyl)amino]-5-oxo(1,2,3,4,5-^1^3C₅)pentanoic acid
• Synonyms: Fmoc-Glu(OtBu)-OH-13C5, 15N; Fmoc-O-叔丁基-L-谷氨酸-13C5, 15N

Database IDs

• PubChem SID: 162229914
• PubChem CID: 71309353

CALCULATED PROPERTIES

• Acid pKa: 2.960187
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.161746
• LogD (pH = 7.4): 1.1813351
• Log P: 4.6604667
• Molar Refractivity: 126.5278 cm^3
• Polarizability: 51.125175 Å^3
• Polar Surface Area: 154.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 431.39 by atom % calculation
• Linear Formula: t-Bu-O213C13CH213CH213CH(15NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 666009

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.