(5-carboxy-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentyl)trimethylazanium chloride

• ChemBase ID: 38731
• Molecular Formular: C24H31ClN2O4
• Molecular Mass: 446.96694
• Monoisotopic Mass: 446.19723516
• SMILES: N(C(C(=O)O)CCCC[N+](C)(C)C)C(=O)OCC1c2c(c3c1cccc3)cccc2.[Cl-]
• Canonical SMILES: O=C(NC(C(=O)O)CCCC[N+](C)(C)C)OCC1c2ccccc2c2c1cccc2.[Cl-]
• InChI: InChI=1S/C24H30N2O4.ClH/c1-26(2,3)15-9-8-14-22(23(27)28)25-24(29)30-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H-,25,27,28,29);1H
• InChIKey: XUJRNPVABVHOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-carboxy-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentyl)trimethylazanium chloride
• IUPAC Traditional name: (5-carboxy-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentyl)trimethylazanium chloride
• Synonyms: Fmoc-Lys(Me3)-OH chloride

Database IDs

• CAS Number: 201004-29-7
• MDL Number: MFCD00672333
• PubChem SID: 161002038
• PubChem CID: 22252080

CALCULATED PROPERTIES

• Acid pKa: 3.8355594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32952848
• LogD (pH = 7.4): 0.33714214
• Log P: -0.43329188
• Molar Refractivity: 127.8722 cm^3
• Polarizability: 46.51146 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false