1-tert-butyl pentafluorophenyl (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanedioate

• ChemBase ID: 139840
• Molecular Formular: C29H24F5NO6
• Molecular Mass: 577.495976
• Monoisotopic Mass: 577.15237859
• SMILES: CC(C)(C)OC(=O)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)CC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H24F5NO6/c1-29(2,3)41-20(36)12-19(27(37)40-26-24(33)22(31)21(30)23(32)25(26)34)35-28(38)39-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,35,38)/t19-/m0/s1
• InChIKey: DWYWJUBBXKYAMY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl pentafluorophenyl (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanedioate
• IUPAC Traditional name: 1-tert-butyl pentafluorophenyl (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanedioate
• Synonyms: N-α-Fmoc-L-aspartic acid β-tert-butyl ester pentafluorophenyl ester; Fmoc-Asp(OtBu)-OPfp; N-α-Fmoc-L-天冬氨酸 β-叔丁酯五氟苯酯

Database IDs

• CAS Number: 86061-01-0
• MDL Number: MFCD00037633
• PubChem SID: 24866006; 162234088
• PubChem CID: 11548733

CALCULATED PROPERTIES

• Acid pKa: 10.681712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1207185
• LogD (pH = 7.4): 6.12052
• Log P: 6.120721
• Molar Refractivity: 134.8159 cm^3
• Polarizability: 52.40187 Å^3
• Polar Surface Area: 90.93 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: ≥97.0%
• Empirical Formula (Hill Notation): C29H24F5NO6

DETAILS

Sigma Aldrich - 41548

Packaging
1 g in poly tube
5 g in poly bottle