(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 39019
• Molecular Formular: C25H20F3NO4
• Molecular Mass: 455.4258096
• Monoisotopic Mass: 455.13444279
• SMILES: c1cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(F)(F)F
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1C(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20F3NO4/c26-25(27,28)21-12-6-1-7-15(21)13-22(23(30)31)29-24(32)33-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
• InChIKey: KSQOLKMHJFBQNA-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 2-(Trifluoromethyl)-L-phenylalanine, N-FMOC protected; Fmoc-2-(trifluoromethyl)-L-phenylalanine; Fmoc-Phe(2-CF3)-OH; Fmoc-2-(trifluoromethyl)-L-phenylalanine; Fmoc-2-(三氟甲基)-L-苯丙氨酸

Database IDs

• CAS Number: 352523-16-1
• MDL Number: MFCD01863052
• PubChem SID: 24871483; 161002326
• PubChem CID: 2761474

CALCULATED PROPERTIES

• Acid pKa: 4.0135784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.083042
• LogD (pH = 7.4): 2.4282603
• Log P: 5.579492
• Molar Refractivity: 115.1698 cm^3
• Polarizability: 44.564503 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C25H20F3NO4

DETAILS

Sigma Aldrich - 47826

Packaging
1 g in poly tube