2-(2,4-dinitrophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid

• ChemBase ID: 38612
• Molecular Formular: C23H17N3O8
• Molecular Mass: 463.39638
• Monoisotopic Mass: 463.10156452
• SMILES: c1c(cc(c(c1)C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(NC(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H17N3O8/c27-22(28)21(18-10-9-13(25(30)31)11-20(18)26(32)33)24-23(29)34-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21H,12H2,(H,24,29)(H,27,28)
• InChIKey: XGUOKHSBJCERPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dinitrophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: (2,4-dinitrophenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: Fmoc-2,4-dinitro-DL-phenylglycine

Database IDs

• MDL Number: MFCD02682467
• PubChem SID: 161001919
• PubChem CID: 46737289

CALCULATED PROPERTIES

• Acid pKa: 2.6337268
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5114392
• LogD (pH = 7.4): 0.78794634
• Log P: 4.2929506
• Molar Refractivity: 119.0905 cm^3
• Polarizability: 45.539658 Å^3
• Polar Surface Area: 167.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false