(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoic acid

• ChemBase ID: 152160
• Molecular Formular: C23H23F3N2O5
• Molecular Mass: 464.4343296
• Monoisotopic Mass: 464.15590651
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCCNC(=O)C(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H23F3N2O5/c24-23(25,26)21(31)27-12-6-5-11-19(20(29)30)28-22(32)33-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,27,31)(H,28,32)(H,29,30)/t19-/m0/s1
• InChIKey: ZVLMWTPNDXNXSZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoic acid
• Synonyms: Nα-Fmoc-Nε-trifluoroacetyl-L-lysine; Fmoc-Lys(Tfa)-OH; Nα-芴甲氧羰基-Nε-三氟乙酰基-L-赖氨酸

Database IDs

• CAS Number: 76265-69-5
• MDL Number: MFCD00153360
• Beilstein Number: 9526814
• PubChem SID: 24871117; 162246305
• PubChem CID: 16213176

CALCULATED PROPERTIES

• Acid pKa: 4.0820446
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.393605
• LogD (pH = 7.4): 0.077075444
• Log P: 3.8645916
• Molar Refractivity: 112.3433 cm^3
• Polarizability: 43.684505 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

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)
• Empirical Formula (Hill Notation): C23H23F3N2O5