3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 39282
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1cccc(c1)C(CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CC(c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO4/c26-23(27)14-22(16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)
• InChIKey: PTSLRPMRTOVHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-phenylpropanoic acid
• Synonyms: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-phenylpropanoic acid; Fmoc-3-amino-3-phenylpropionic acid

Database IDs

• CAS Number: 180181-93-5
• MDL Number: MFCD01863192
• PubChem SID: 161002589
• PubChem CID: 2759204

CALCULATED PROPERTIES

• Acid pKa: 4.2740755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2489588
• LogD (pH = 7.4): 1.516091
• Log P: 4.4978056
• Molar Refractivity: 109.0654 cm^3
• Polarizability: 43.59756 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%