2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 39498
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c1ccc2c(c1)CC(CC2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1(CCc2c(C1)cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23NO4/c28-24(29)26(14-13-17-7-1-2-8-18(17)15-26)27-25(30)31-16-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h1-12,23H,13-16H2,(H,27,30)(H,28,29)
• InChIKey: PRKGWEACQDXDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: Fmoc-2-amino-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid; N-FMOC-DL-2-aminotetralin-2-carboxylic acid

Database IDs

• CAS Number: 135944-08-0
• MDL Number: MFCD00273476
• PubChem SID: 161002805
• PubChem CID: 2733197

CALCULATED PROPERTIES

• Acid pKa: 3.787036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5473409
• LogD (pH = 7.4): 1.9937702
• Log P: 5.2620587
• Molar Refractivity: 117.0714 cm^3
• Polarizability: 46.552162 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