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

• ChemBase ID: 39052
• Molecular Formular: C24H20FNO4
• Molecular Mass: 405.4183032
• Monoisotopic Mass: 405.13763635
• SMILES: c1c(cc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cccc(c1)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20FNO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
• InChIKey: DWSDVARCJDOADL-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid
• Synonyms: (2R)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid; 3-Fluoro-D-phenylalanine, N-FMOC protected; (2S)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-3-(3-fluorophenyl)propanoic acid; 3-Fluoro-L-phenylalanine, N-FMOC protected; Fmoc-3-fluoro-D-phenylalanine; Fmoc-D-Phe(3-F)-OH; Fmoc-3-fluoro-D-phenylalanine; Fmoc-D-3-氟苯丙氨酸

Database IDs

• CAS Number: 198545-72-1; 198560-68-8
• MDL Number: MFCD00672328; MFCD00672554
• PubChem SID: 161002359; 24871460
• PubChem CID: 6957997

CALCULATED PROPERTIES

• Acid pKa: 3.8033974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.145431
• LogD (pH = 7.4): 1.583526
• Log P: 4.8443456
• Molar Refractivity: 109.4125 cm^3
• Polarizability: 43.23887 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT; Irritant/Keep Cold
• 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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C24H20FNO4

DETAILS

Sigma Aldrich - 47814

Packaging
1 g in poly tube