2-amino-4-(tert-butoxy)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-oxobutanoic acid

• ChemBase ID: 796657
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: C(=O)(C(C(NC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)OC(C)(C)C)N)O
• Canonical SMILES: O=C(NC(C(C(=O)O)N)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H26N2O6/c1-23(2,3)31-21(28)19(18(24)20(26)27)25-22(29)30-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-19H,12,24H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: WFLXHYCCIKHDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(tert-butoxy)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-oxobutanoic acid
• IUPAC Traditional name: 2-amino-4-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
• Synonyms: Boc-N3-FMoc- D-2,3-diaMinopropionic acid

Database IDs

• CAS Number: 131570-56-4

CALCULATED PROPERTIES

• Acid pKa: 1.9639652
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.53125435
• LogD (pH = 7.4): 0.34321582
• Log P: 0.53314817
• Molar Refractivity: 112.1829 cm^3
• Polarizability: 45.502186 Å^3
• Polar Surface Area: 127.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%