pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 152508
• Molecular Formular: C26H20F5NO4S
• Molecular Mass: 537.498316
• Monoisotopic Mass: 537.10332023
• SMILES: CSCC[C@@H](C(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H20F5NO4S/c1-37-11-10-18(25(33)36-24-22(30)20(28)19(27)21(29)23(24)31)32-26(34)35-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,32,34)/t18-/m0/s1
• InChIKey: OKDPSRDTLNXPFQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• Synonyms: Fmoc-L-methionine pentafluorophenyl ester; Fmoc-Met-OPfp; Fmoc-L-蛋氨酸五氟苯基酯

Database IDs

• CAS Number: 86060-94-8
• MDL Number: MFCD00065665
• Beilstein Number: 4732241
• PubChem SID: 162246653; 24871035
• PubChem CID: 13585949

CALCULATED PROPERTIES

• LogD (pH = 7.4): 6.2138987
• Log P: 6.2141075
• Molar Refractivity: 127.2945 cm^3
• Polarizability: 49.09893 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 10.665246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.214105

PROPERTIES

Safety Information

• German water hazard class: 3
• 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): C26H20F5NO4S

DETAILS

Sigma Aldrich - 47469

Packaging
5 g in poly bottle