(3R)-4-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid

• ChemBase ID: 38428
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: C(=O)(C[C@H](C(=O)OC(C)(C)C)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
• Canonical SMILES: OC(=O)C[C@H](C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO6/c1-23(2,3)30-21(27)19(12-20(25)26)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,26)/t19-/m1/s1
• InChIKey: VZXQYACYLGRQJU-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
• IUPAC Traditional name: (3R)-4-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
• Synonyms: N-Alpha-Fmoc-D-aspartic acid alpha-t-butyl ester

Database IDs

• CAS Number: 134098-70-7
• MDL Number: MFCD00237011
• PubChem SID: 161001735
• PubChem CID: 7019703

CALCULATED PROPERTIES

• Acid pKa: 4.178456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.264263
• LogD (pH = 7.4): 0.5553593
• Log P: 3.603359
• Molar Refractivity: 109.1872 cm^3
• Polarizability: 43.973774 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false