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

• ChemBase ID: 103261
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: CC(OC(C)(C)C)[C@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(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-/m0/s1
• InChIKey: LZOLWEQBVPVDPR-LGTGAQBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-Thr(tBu)-OH; N-α-FMOC-O-t-BUTYL-L-THREONINE; (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

Database IDs

• CAS Number: 71989-35-0
• EC Number: 276-261-1
• MDL Number: MFCD00037123
• PubChem SID: 162091277
• PubChem CID: 13577225

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

• Hydrophobicity(logP): 4.436

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 95%