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

• ChemBase ID: 39565
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: [C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)(COC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)COC(C)(C)C
• InChI: InChI=1S/C23H27NO5/c1-23(2,3)29-14-20(21(25)26)24(4)22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,13-14H2,1-4H3,(H,25,26)/t20-/m0/s1
• InChIKey: PQSAXALAXPNFMG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid
• Synonyms: Fmoc-Nalpha-methyl-O-t-butyl-L-serine; N-Fmoc-N-Methyl-O-tert-butyl-L-serine

Database IDs

• CAS Number: 197632-77-2
• MDL Number: MFCD02094430
• PubChem SID: 161002872
• PubChem CID: 7010370

CALCULATED PROPERTIES

• Acid pKa: 3.8738496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2882593
• LogD (pH = 7.4): 0.6922642
• Log P: 3.9191694
• Molar Refractivity: 109.5743 cm^3
• Polarizability: 43.894363 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%