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

• ChemBase ID: 141214
• Molecular Formular: C24H16F5NO4
• Molecular Mass: 477.380156
• Monoisotopic Mass: 477.0999491
• SMILES: 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)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H16F5NO4/c1-11(23(31)34-22-20(28)18(26)17(25)19(27)21(22)29)30-24(32)33-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,30,32)/t11-/m1/s1
• InChIKey: CJXZXBGKOSXBFR-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: pentafluorophenyl (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• Synonyms: Fmoc-D-alanine pentafluorophenyl ester; Fmoc-D-Ala-OPfp; Fmoc-D-丙氨酸五氟苯酯

Database IDs

• CAS Number: 125043-04-1
• MDL Number: MFCD00153372
• PubChem SID: 24887517; 162235449
• PubChem CID: 16218559

CALCULATED PROPERTIES

• Acid pKa: 10.513748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5626755
• LogD (pH = 7.4): 5.562383
• Log P: 5.5626793
• Molar Refractivity: 110.2058 cm^3
• Polarizability: 42.40476 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• 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): C24H16F5NO4

DETAILS

Sigma Aldrich - 80061

Packaging
1 g in poly tube
5 g in poly bottle