pentafluorophenyl (2S)-5-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoate

• ChemBase ID: 156611
• Molecular Formular: C31H29F5N2O6
• Molecular Mass: 620.563776
• Monoisotopic Mass: 620.19457776
• SMILES: CC(C)(C)OC(=O)NCCC[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)CCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H29F5N2O6/c1-31(2,3)44-29(40)37-14-8-13-21(28(39)43-27-25(35)23(33)22(32)24(34)26(27)36)38-30(41)42-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-21H,8,13-15H2,1-3H3,(H,37,40)(H,38,41)/t21-/m0/s1
• InChIKey: MILLMXCUHPJKIF-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-5-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-5-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoate
• Synonyms: Nα-Fmoc-Nδ-Boc-L-ornithine pentafluorophenyl ester; Nδ-Boc-Nα-Fmoc-L-ornithine pentafluorophenyl ester; Fmoc-Orn(Boc)-OPfp; Nα-Fmoc-Nδ-Boc-L-鸟氨酸五氟苯酯; Nδ-Boc-Nα-Fmoc-L-鸟氨酸五氟苯酯

Database IDs

• CAS Number: 123180-69-8
• MDL Number: MFCD00237051
• Beilstein Number: 5898913
• PubChem SID: 24844995; 162250748
• PubChem CID: 15178185

CALCULATED PROPERTIES

• Acid pKa: 10.887158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.478306
• LogD (pH = 7.4): 6.478182
• Log P: 6.4783072
• Molar Refractivity: 147.79 cm^3
• Polarizability: 57.2039 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 13
• 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)
• Grade: purum
• Empirical Formula (Hill Notation): C31H29F5N2O6