pentafluorophenyl (2S)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate

• ChemBase ID: 152606
• Molecular Formular: C34H28F5NO5
• Molecular Mass: 625.581836
• Monoisotopic Mass: 625.1887641
• SMILES: CC(C)(C)Oc1ccc(cc1)C[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)Cc1ccc(cc1)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C34H28F5NO5/c1-34(2,3)45-19-14-12-18(13-15-19)16-25(32(41)44-31-29(38)27(36)26(35)28(37)30(31)39)40-33(42)43-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,40,42)/t25-/m0/s1
• InChIKey: ADOSTZDWXCEVJP-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• Synonyms: Fmoc-O-tert-butyl-L-tyrosine pentafluorophenyl ester; Fmoc-Tyr(tBu)-OPfp; 芴甲氧羰基-O-叔丁基-L-酪氨酸五氟苯酯

Database IDs

• CAS Number: 86060-93-7
• MDL Number: MFCD00077077
• Beilstein Number: 4223194
• PubChem SID: 162246751; 24871019
• PubChem CID: 10886688

CALCULATED PROPERTIES

• Acid pKa: 10.862385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.115293
• LogD (pH = 7.4): 8.115161
• Log P: 8.115294
• Molar Refractivity: 155.0936 cm^3
• Polarizability: 59.89075 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 11
• 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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C34H28F5NO5

DETAILS

Sigma Aldrich - 47456

Packaging
5 g in poly bottle