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

• ChemBase ID: 139778
• Molecular Formular: C22H25NO5
• Molecular Mass: 384.4310089
• Monoisotopic Mass: 384.1703078
• SMILES: CC(C)(C)OC[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][C@H](C(=O)O)COC(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/i23+1
• InChIKey: REITVGIIZHFVGU-OVXGTMFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-serine-15N; O-tert-Butyl-N-(9-flurorenylmethoxy carbonyl)-L-serine-15N; L-Serine-15N, N-Fmoc, O-t-butyl derivative; Fmoc-Ser(tBu)-OH-15N

Database IDs

• MDL Number: MFCD04118236
• PubChem SID: 162234026
• PubChem CID: 71310331

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

• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 384.43 by atom % calculation
• Linear Formula: (CH3)3COCH2CH15NH-(Fmoc)CO2H

DETAILS

Sigma Aldrich - 609145

Packaging
100 mg in glass bottle
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.