(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(4-fluorophenyl)acetic acid

• ChemBase ID: 38621
• Molecular Formular: C23H18FNO4
• Molecular Mass: 391.3917232
• Monoisotopic Mass: 391.12198628
• SMILES: c1c(ccc(c1)[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H18FNO4/c24-15-11-9-14(10-12-15)21(22(26)27)25-23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13H2,(H,25,28)(H,26,27)/t21-/m0/s1
• InChIKey: UUEGPRZUDVECNF-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(4-fluorophenyl)acetic acid
• IUPAC Traditional name: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(4-fluorophenyl)acetic acid
• Synonyms: Fmoc-4-fluoro-L-phenylglycine

Database IDs

• MDL Number: MFCD01320845
• PubChem SID: 161001928
• PubChem CID: 2734469

CALCULATED PROPERTIES

• Acid pKa: 3.650144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7087228
• LogD (pH = 7.4): 1.2308068
• Log P: 4.555684
• Molar Refractivity: 104.6575 cm^3
• Polarizability: 41.394966 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false