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

• ChemBase ID: 7436
• 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-/m0/s1
• InChIKey: IHSYIDJNVXPQRM-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 198560-43-9
• MDL Number: MFCD00672550
• Beilstein Number: 8947230
• PubChem SID: 160970743; 24871459
• PubChem CID: 12135342

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; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C24H19F2NO4

DETAILS

Sigma Aldrich - 47813

Packaging
1 g in poly tube