(2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-13C3)propanoic acid

• ChemBase ID: 135897
• Molecular Formular: C22H25NO5
• Molecular Mass: 387.40897341
• Monoisotopic Mass: 387.18037231
• SMILES: CC(C)(C)O[13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][13C@H]([13C](=O)O)[13CH2]OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H25NO5/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1/i13+1,19+1,20+1,23+1
• InChIKey: REITVGIIZHFVGU-FIEXIFIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-^1^3C₃)propanoic acid
• Synonyms: Fmoc-Ser(tBu)-OH-13C3,15N; FMOC-O-叔丁基-L-丝氨酸-13C3,15N

Database IDs

• MDL Number: MFCD09750595
• PubChem SID: 162230168
• PubChem CID: 71309472

CALCULATED PROPERTIES

• Acid pKa: 3.830807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0230463
• LogD (pH = 7.4): 0.4475298
• Log P: 3.6954932
• Molar Refractivity: 104.6776 cm^3
• Polarizability: 42.052715 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-136 °C
• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 387.38 by atom % calculation
• Linear Formula: HO13CH213CH(15NH- Fmoc)13CO2-t-Bu

DETAILS

Sigma Aldrich - 658928

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.