2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,3-dihydro-1H-phenalene-2-carboxylic acid

• ChemBase ID: 38511
• Molecular Formular: C29H23NO4
• Molecular Mass: 449.49722
• Monoisotopic Mass: 449.16270822
• SMILES: c12c3c(ccc1)CC(Cc3ccc2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1(Cc2cccc3c2c(C1)ccc3)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H23NO4/c31-27(32)29(15-19-9-5-7-18-8-6-10-20(16-29)26(18)19)30-28(33)34-17-25-23-13-3-1-11-21(23)22-12-2-4-14-24(22)25/h1-14,25H,15-17H2,(H,30,33)(H,31,32)
• InChIKey: DULCMLWSGUHZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,3-dihydro-1H-phenalene-2-carboxylic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,3-dihydrophenalene-2-carboxylic acid
• Synonyms: Fmoc-DL-2-amino-1,3-dihydro-phenalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09750533
• PubChem SID: 161001818
• PubChem CID: 46737269

CALCULATED PROPERTIES

• Acid pKa: 3.8628922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.165486
• LogD (pH = 7.4): 2.5745995
• Log P: 5.806967
• Molar Refractivity: 128.9206 cm^3
• Polarizability: 52.257523 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false