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

• ChemBase ID: 39495
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c1ccc2c(c1)C(CC2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1(CCc2c1cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21NO4/c27-23(28)25(14-13-16-7-1-6-12-22(16)25)26-24(29)30-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21H,13-15H2,(H,26,29)(H,27,28)
• InChIKey: JKVSMORCWJVCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 214139-28-3
• MDL Number: MFCD01321019
• PubChem SID: 161002802
• PubChem CID: 2733196

CALCULATED PROPERTIES

• Acid pKa: 3.646563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1229782
• LogD (pH = 7.4): 1.6471789
• Log P: 4.9733973
• Molar Refractivity: 112.3164 cm^3
• Polarizability: 44.703583 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false