(2S)-5-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-5-oxopentanoic acid

• ChemBase ID: 39549
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: N(C)([C@@H](CCC(=O)OC(C)(C)C)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(OC(C)(C)C)CC[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C25H29NO6/c1-25(2,3)32-22(27)14-13-21(23(28)29)26(4)24(30)31-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,13-15H2,1-4H3,(H,28,29)/t21-/m0/s1
• InChIKey: FVUASVBQADLDRO-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-5-oxopentanoic acid
• IUPAC Traditional name: (2S)-5-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-5-oxopentanoic acid
• Synonyms: Fmoc-Nalpha-methyl-L-glutamic acid gamma-t-butyl ester; Fmoc-N-Me-Glu(OtBu)-OH

Database IDs

• CAS Number: 200616-40-6
• MDL Number: MFCD00237028
• PubChem SID: 161002856
• PubChem CID: 40428349

CALCULATED PROPERTIES

• Acid pKa: 3.840513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4526188
• LogD (pH = 7.4): 0.8723885
• Log P: 4.115696
• Molar Refractivity: 118.8389 cm^3
• Polarizability: 47.653187 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%