5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxopentanoic acid

• ChemBase ID: 38505
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: C(C(=O)CCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(CCC(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H19NO5/c22-13(9-10-19(23)24)11-21-20(25)26-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-12H2,(H,21,25)(H,23,24)
• InChIKey: OLPYMFLIIGLEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxopentanoic acid
• IUPAC Traditional name: 5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxopentanoic acid
• Synonyms: Fmoc-5-aminolevulinic acid

Database IDs

• CAS Number: 160111-41-1
• MDL Number: MFCD02682636
• PubChem SID: 161001812
• PubChem CID: 22327935

CALCULATED PROPERTIES

• Acid pKa: 3.8896258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0153449
• LogD (pH = 7.4): -0.5878791
• Log P: 2.631041
• Molar Refractivity: 94.5276 cm^3
• Polarizability: 37.752857 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false