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

• ChemBase ID: 83888
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: O1CCC(CC(=O)O)(NC(=O)OCC2c3c(cccc3)c3c2cccc3)CC1
• Canonical SMILES: OC(=O)CC1(CCOCC1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO5/c24-20(25)13-22(9-11-27-12-10-22)23-21(26)28-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,23,26)(H,24,25)
• InChIKey: NNMNKVJISWGUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}oxan-4-yl)acetic acid
• IUPAC Traditional name: (4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}oxan-4-yl)acetic acid
• Synonyms: (9H-Fluoren-9-yl)methyl [4-(carboxymethyl)tetrahydro-2H-pyran-4-yl]carbamate; 4-Amino-4-(carboxymethyl)tetrahydro-2H-pyran, N-FMOC protected; [4-({{(9H-Fluoren-9-yl)methoxy]carbonyl}amino)tetrahydro-2H-pyran-4-yl]acetic acid

Database IDs

• CAS Number: 946716-25-2
• MDL Number: MFCD09264206
• PubChem SID: 162071005
• PubChem CID: 17040199

CALCULATED PROPERTIES

• Acid pKa: 4.2040863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2837013
• LogD (pH = 7.4): -0.43215165
• Log P: 2.5985203
• Molar Refractivity: 103.1477 cm^3
• Polarizability: 41.32508 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold