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

• ChemBase ID: 7700
• Molecular Formular: C24H20FNO4
• Molecular Mass: 405.4183032
• Monoisotopic Mass: 405.13763635
• SMILES: O=C([C@H](Cc1ccc(cc1)F)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20FNO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
• InChIKey: IXUMACXMEZBPJG-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid
• Synonyms: 4-Fluoro-L-phenylalanine, N-FMOC protected; Fmoc-4-fluoro-L-phenylalanine; Fmoc-Phe(4-F)-OH; FMOC-L-4-Fluorophenylalanine; Fmoc-Phe(4-F)-OH; 4-Fluoro-N-Fmoc-L-phenylalanine; Fmoc-4-氟-L-苯丙氨酸; 4-氟-N-Fmoc-L-苯基丙氨酸

Database IDs

• CAS Number: 169243-86-1
• MDL Number: MFCD00191197
• Beilstein Number: 8287377
• PubChem SID: 24870980; 160971007
• PubChem CID: 2734466

CALCULATED PROPERTIES

• Acid pKa: 3.8033602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.145395
• LogD (pH = 7.4): 1.5835088
• Log P: 4.8443456
• Molar Refractivity: 109.4125 cm^3
• Polarizability: 43.23888 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful
• 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): C24H20FNO4

DETAILS

Sigma Aldrich - 47428

Packaging
5 g in poly bottle