(2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3,4-13C4)butanoic acid

• ChemBase ID: 134600
• Molecular Formular: C23H27NO5
• Molecular Mass: 402.42820825
• Monoisotopic Mass: 402.19937721
• SMILES: CC(C)(C)O[13CH]([13CH3])[13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][13C@@H]([13CH](OC(C)(C)C)[13CH3])[13C](=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H27NO5/c1-14(29-23(2,3)4)20(21(25)26)24-22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-20H,13H2,1-4H3,(H,24,27)(H,25,26)/t14?,20-/m0/s1/i1+1,14+1,20+1,21+1,24+1
• InChIKey: LZOLWEQBVPVDPR-AMHYHHFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3,4-^1^3C₄)butanoic acid
• IUPAC Traditional name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3,4-^1^3C₄)butanoic acid
• Synonyms: Fmoc-Thr(tBu)-OH-13C4, 15N; Fmoc-O-叔丁基-L-苏氨酸-13C4, 15N

Database IDs

• MDL Number: MFCD10567043
• PubChem SID: 162228876
• PubChem CID: 71308831

CALCULATED PROPERTIES

• Acid pKa: 3.8729453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.480286
• LogD (pH = 7.4): 0.88470966
• Log P: 4.112068
• Molar Refractivity: 109.0964 cm^3
• Polarizability: 43.894363 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 °C
• Mass Shift: M+5

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 402.40 by atom % calculation
• Linear Formula: 13CH313CH(OtBu)13CH(15NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 694274

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.