(2R)-3-(3,4-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 7435
• Molecular Formular: C24H19F2NO4
• Molecular Mass: 423.4087664
• Monoisotopic Mass: 423.12821453
• SMILES: [C@@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)(Cc1ccc(c(c1)F)F)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccc(c(c1)F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19F2NO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m1/s1
• InChIKey: IHSYIDJNVXPQRM-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(3,4-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(3,4-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-3,4-difluoro-D-phenylalanine; Fmoc-D-Phe(3,4-F2)-OH; FMOC-D-3,4-Difluorophenylalanine; (2R)-3-(3,4-Difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid; 3,4-Difluoro-D-phenylalanine, N-FMOC protected; Fmoc-D-3,4-二氟苯丙氨酸

Database IDs

• CAS Number: 198545-59-4
• MDL Number: MFCD00672551
• PubChem SID: 24871457; 160970742
• PubChem CID: 2774198

CALCULATED PROPERTIES

• Acid pKa: 3.714723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.202465
• LogD (pH = 7.4): 1.6875644
• Log P: 4.987047
• Molar Refractivity: 109.6289 cm^3
• Polarizability: 42.92017 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: 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)
• Grade: purum
• Empirical Formula (Hill Notation): C24H19F2NO4