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

• ChemBase ID: 136168
• Molecular Formular: C23H27NO5
• Molecular Mass: 398.4575889
• Monoisotopic Mass: 398.18595786
• SMILES: C[C@H]([C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2)OC(C)(C)C
• Canonical SMILES: O=C([15NH][C@@H]([C@H](OC(C)(C)C)C)C(=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+/m1/s1/i24+1
• InChIKey: LZOLWEQBVPVDPR-JFUFHFQJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09750617
• PubChem SID: 162230439
• PubChem CID: 71309639

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(lit.)
• Optical Rotation: [α]25/D +14.4°, c = 1 in ethyl acetate
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 398.48 by atom % calculation
• Linear Formula: CH3CH(O-t-Bu)CH(15NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 658162

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.