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

• ChemBase ID: 7697
• Molecular Formular: C24H20FNO4
• Molecular Mass: 405.4183032
• Monoisotopic Mass: 405.13763635
• SMILES: O=C([C@H](Cc1ccccc1F)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20FNO4/c25-21-12-6-1-7-15(21)13-22(23(27)28)26-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
• InChIKey: ARHOAMSIDCQWEW-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 205526-26-7
• MDL Number: MFCD00672552
• Beilstein Number: 9437460
• PubChem SID: 160971004; 24871404
• PubChem CID: 2734535

CALCULATED PROPERTIES

• Acid pKa: 3.803513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1455426
• LogD (pH = 7.4): 1.5835793
• Log P: 4.8443456
• Molar Refractivity: 109.4125 cm^3
• Polarizability: 43.238777 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: 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%
• Empirical Formula (Hill Notation): C24H20FNO4