(4S)-5-(tert-butoxy)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid

• ChemBase ID: 70105
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: C(=O)(CC[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H27NO6/c1-24(2,3)31-22(28)20(12-13-21(26)27)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,27)/t20-/m0/s1
• InChIKey: GOPWHXPXSPIIQZ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-5-(tert-butoxy)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC Traditional name: (4S)-5-(tert-butoxy)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
• Synonyms: Fmoc-Glu-OtBu

Database IDs

• CAS Number: 84793-07-7
• MDL Number: MFCD00065648
• PubChem SID: 162035830
• PubChem CID: 7017912

CALCULATED PROPERTIES

• Acid pKa: 4.135858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.512453
• LogD (pH = 7.4): 0.8159633
• Log P: 3.89202
• Molar Refractivity: 113.9422 cm^3
• Polarizability: 45.81322 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%