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

• ChemBase ID: 140580
• Molecular Formular: C44H31F5N2O5
• Molecular Mass: 762.719356
• Monoisotopic Mass: 762.2153132
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)NC(=O)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)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C44H31F5N2O5/c45-36-37(46)39(48)41(40(49)38(36)47)56-42(53)34(50-43(54)55-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)24-35(52)51-44(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,50,54)(H,51,52)/t34-/m0/s1
• InChIKey: YSONQVIVMGOLBG-UMSFTDKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(triphenylmethylcarbamoyl)propanoate
• Synonyms: N-α-Fmoc-N-β-trityl-L-asparagine pentafluorophenyl ester; Fmoc-Asn(Trt)-OPfp; N-α-Fmoc-N-β-三苯甲基-L-天冬酰胺五氟苯酯

Database IDs

• CAS Number: 132388-64-8
• MDL Number: MFCD00153373
• PubChem SID: 162234823
• PubChem CID: 15138257

CALCULATED PROPERTIES

• Acid pKa: 9.827508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 9.494538
• LogD (pH = 7.4): 9.493121
• Log P: 9.494556
• Molar Refractivity: 198.0103 cm^3
• Polarizability: 75.820656 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -7.0±1.0°, c = 1 in dioxane

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): C44H31F5N2O5