pentafluorophenyl (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate

• ChemBase ID: 157914
• Molecular Formular: C28H24F5NO5
• Molecular Mass: 549.485876
• Monoisotopic Mass: 549.15746397
• SMILES: CC(C)(C)OC[C@@H](C(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)COC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H24F5NO5/c1-28(2,3)38-13-19(26(35)39-25-23(32)21(30)20(29)22(31)24(25)33)34-27(36)37-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,34,36)/t19-/m0/s1
• InChIKey: DOUJYVMLNKRFHE-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• Synonyms: Fmoc-O-tert-butyl-L-serine pentafluorophenyl ester; Fmoc-Ser(tBu)-OPfp; Fmoc-O-叔丁基-L-丝氨酸五氟苯酯

Database IDs

• CAS Number: 105751-13-1
• MDL Number: MFCD00062213
• Beilstein Number: 3642202
• PubChem SID: 24844994; 162252050
• PubChem CID: 11180366

CALCULATED PROPERTIES

• Acid pKa: 10.592512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.2128525
• LogD (pH = 7.4): 6.2126083
• Log P: 6.2128553
• Molar Refractivity: 130.3063 cm^3
• Polarizability: 50.42996 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

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: ≥90% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C28H24F5NO5