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

• ChemBase ID: 152491
• Molecular Formular: C43H30F5NO4S
• Molecular Mass: 751.759616
• Monoisotopic Mass: 751.18157055
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)SC[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)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C43H30F5NO4S/c44-35-36(45)38(47)40(39(48)37(35)46)53-41(50)34(49-42(51)52-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-54-43(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,49,51)/t34-/m0/s1
• InChIKey: FDAUCYDVXIPBDR-UMSFTDKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoate
• IUPAC Traditional name: pentafluorophenyl (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoate
• Synonyms: Nα-Fmoc-S-trityl-L-cysteine pentafluorophenyl ester; Fmoc-Cys(Trt)-OPfp; Nα-芴甲氧羰基-S-三苯甲基-L-半胱氨酸五氟苯酯

Database IDs

• CAS Number: 115520-21-3
• MDL Number: MFCD00065639
• Beilstein Number: 4225739
• PubChem SID: 162246636; 24871046
• PubChem CID: 11050947

CALCULATED PROPERTIES

• Acid pKa: 11.066633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 10.843861
• LogD (pH = 7.4): 10.843779
• Log P: 10.843862
• Molar Refractivity: 197.7809 cm^3
• Polarizability: 75.802895 Å^3
• Polar Surface Area: 64.63 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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C43H30F5NO4S

DETAILS

Sigma Aldrich - 47476

Packaging
5 g in poly bottle