1-tert-butyl pentafluorophenyl (4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanedioate

• ChemBase ID: 152537
• Molecular Formular: C30H26F5NO6
• Molecular Mass: 591.522556
• Monoisotopic Mass: 591.16802866
• SMILES: CC(C)(C)OC(=O)CC[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)CCC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H26F5NO6/c1-30(2,3)42-21(37)13-12-20(28(38)41-27-25(34)23(32)22(31)24(33)26(27)35)36-29(39)40-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,36,39)/t20-/m0/s1
• InChIKey: AIDYQYOPUBOMTR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl pentafluorophenyl (4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanedioate
• IUPAC Traditional name: 1-tert-butyl pentafluorophenyl (4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanedioate
• Synonyms: Fmoc-L-glutamic acid 5-tert-butyl 1-(pentafluorophenyl) ester; Fmoc-Glu(OtBu)-OPfp; Fmoc-L-谷氨酸 5-叔丁基 1-(五氟苯基)酯

Database IDs

• CAS Number: 86061-04-3
• MDL Number: MFCD00065647
• Beilstein Number: 3642680
• PubChem SID: 162246682; 24871027
• PubChem CID: 11227121

CALCULATED PROPERTIES

• Acid pKa: 10.798791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.4093804
• LogD (pH = 7.4): 6.409229
• Log P: 6.4093823
• Molar Refractivity: 139.5709 cm^3
• Polarizability: 54.219776 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• 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: ≥98.0%
• Empirical Formula (Hill Notation): C30H26F5NO6

DETAILS

Sigma Aldrich - 47462

Packaging
1 g in poly bottle