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

• ChemBase ID: 156230
• Molecular Formular: C25H17F5N2O5
• Molecular Mass: 520.404896
• Monoisotopic Mass: 520.10576275
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CC(=O)N)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: NC(=O)C[C@@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H17F5N2O5/c26-18-19(27)21(29)23(22(30)20(18)28)37-24(34)16(9-17(31)33)32-25(35)36-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H2,31,33)(H,32,35)/t16-/m0/s1
• InChIKey: FESVUEALWMQZEP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-3-carbamoyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-3-carbamoyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• Synonyms: Fmoc-L-asparagine pentafluorophenyl ester; Fmoc-Asn-OPfp; Fmoc-L-天冬氨酸五氟苯酯

Database IDs

• CAS Number: 86060-99-3
• MDL Number: MFCD00065625
• Beilstein Number: 4731978
• PubChem SID: 24871005; 162250368
• PubChem CID: 10875019

CALCULATED PROPERTIES

• Acid pKa: 10.492999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1139207
• LogD (pH = 7.4): 4.1136165
• Log P: 4.113925
• Molar Refractivity: 118.0634 cm^3
• Polarizability: 45.550797 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T)
• Grade: purum
• Empirical Formula (Hill Notation): C25H17F5N2O5