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

• ChemBase ID: 152699
• Molecular Formular: C31H22F5NO4S
• Molecular Mass: 599.567696
• Monoisotopic Mass: 599.11897029
• SMILES: c1ccc(cc1)CSC[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)CSCc1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H22F5NO4S/c32-24-25(33)27(35)29(28(36)26(24)34)41-30(38)23(16-42-15-17-8-2-1-3-9-17)37-31(39)40-14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,37,39)/t23-/m0/s1
• InChIKey: PSDSBWKIZVGTFE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2R)-3-(benzylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: pentafluorophenyl (2R)-3-(benzylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• Synonyms: Fmoc-S-benzyl-L-cysteine pentafluorophenyl ester; Fmoc-Cys(Bzl)-OPfp; Fmoc-S-苄基-L-半胱氨酸五氟苯酯

Database IDs

• CAS Number: 86060-95-9
• MDL Number: MFCD00237045
• Beilstein Number: 4649226
• PubChem SID: 162246842; 24871008
• PubChem CID: 16213165

CALCULATED PROPERTIES

• Acid pKa: 10.767378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.6189337
• LogD (pH = 7.4): 7.6187706
• Log P: 7.6189356
• Molar Refractivity: 147.2449 cm^3
• Polarizability: 56.754135 Å^3
• Polar Surface Area: 64.63 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: ≥98.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C31H22F5NO4S