(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-4-oxobutanoic acid

• ChemBase ID: 39548
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: N(C)([C@@H](CC(=O)OC(C)(C)C)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C24H27NO6/c1-24(2,3)31-21(26)13-20(22(27)28)25(4)23(29)30-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,13-14H2,1-4H3,(H,27,28)/t20-/m0/s1
• InChIKey: CYWWLVIEAOUXGW-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-4-oxobutanoic acid
• Synonyms: Fmoc-Nalpha-methyl-L-aspartic acid beta-t-butyl ester

Database IDs

• MDL Number: MFCD00237027
• PubChem SID: 161002855
• PubChem CID: 7019716

CALCULATED PROPERTIES

• Acid pKa: 3.7898674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1150525
• LogD (pH = 7.4): 0.56002843
• Log P: 3.827035
• Molar Refractivity: 114.0839 cm^3
• Polarizability: 45.81322 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false