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

• ChemBase ID: 8782
• Molecular Formular: C24H16F5NO4
• Molecular Mass: 477.380156
• Monoisotopic Mass: 477.0999491
• SMILES: O=C([C@H](Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c(F)c(F)c(c(c1F)F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H16F5NO4/c25-18-15(19(26)21(28)22(29)20(18)27)9-17(23(31)32)30-24(33)34-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8,16-17H,9-10H2,(H,30,33)(H,31,32)/t17-/m0/s1
• InChIKey: DLOGILOIJKBYKA-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pentafluorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pentafluorophenyl)propanoic acid
• Synonyms: FMOC-L-Pentafluorophenylalanine; (S)-2-(Fmoc-amino)-3-(pentafluorophenyl)propionic acid; Fmoc-pentafluoro-L-phenylalanine; N-Fmoc-L-pentafluorophenylalanine; (S)-2-(Fmoc-氨基)-3-(五氟苯基)丙酸; Fmoc-五氟-L-苯丙氨酸; N-Fmoc-L-五氟苯丙氨酸

Database IDs

• CAS Number: 205526-32-5
• MDL Number: MFCD00270612
• PubChem SID: 160972089
• PubChem CID: 7020337

CALCULATED PROPERTIES

• Acid pKa: 3.1044238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.048623
• LogD (pH = 7.4): 1.954287
• Log P: 5.415153
• Molar Refractivity: 110.2781 cm^3
• Polarizability: 42.18892 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -20.5±1.0°, c = 1 in methanol

Safety Information

• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; 95%
• Empirical Formula (Hill Notation): C24H16F5NO4

DETAILS

Sigma Aldrich - 670340

Packaging
500 mg in poly bottle