(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(2-fluorophenyl)acetic acid

• ChemBase ID: 809047
• Molecular Formular: C23H18FNO4
• Molecular Mass: 391.3917232
• Monoisotopic Mass: 391.12198628
• SMILES: [C@@H](C(=O)O)(c1c(cccc1)F)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@@H](c1ccccc1F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H18FNO4/c24-20-12-6-5-11-18(20)21(22(26)27)25-23(28)29-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19,21H,13H2,(H,25,28)(H,26,27)/t21-/m0/s1
• InChIKey: HFDAWMNMWMAJCX-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(2-fluorophenyl)acetic acid
• IUPAC Traditional name: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(2-fluorophenyl)acetic acid
• Synonyms: (S)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(2-FLUORO-PHENYL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.649073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7076886
• LogD (pH = 7.4): 1.2304047
• Log P: 4.555684
• Molar Refractivity: 104.6575 cm^3
• Polarizability: 41.394764 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%