(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 812538
• Molecular Formular: C24H20FNO4
• Molecular Mass: 405.4183032
• Monoisotopic Mass: 405.13763635
• SMILES: C(=O)(C[C@@H](c1ccc(cc1)F)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20FNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
• InChIKey: PQXRHKBSMBRBBW-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid
• Synonyms: FMOC-(S)-3-AMINO-3-(4-FLUORO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 479064-89-6

CALCULATED PROPERTIES

• Acid pKa: 4.1596603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2835727
• LogD (pH = 7.4): 1.5800132
• Log P: 4.6405077
• Molar Refractivity: 109.2818 cm^3
• Polarizability: 43.236412 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%