3-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)propanoic acid

• ChemBase ID: 39280
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1c(ccc(c1)CCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CCc1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO4/c26-23(27)14-11-16-9-12-17(13-10-16)25-24(28)29-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22H,11,14-15H2,(H,25,28)(H,26,27)
• InChIKey: KPJLWYDRVBUVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)propanoic acid; 3-[4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)phenyl]propanoic acid
• IUPAC Traditional name: 3-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)propanoic acid
• Synonyms: Fmoc-3-(4-aminophenyl)-propionic acid; 3-(4-((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)phenyl)propanoic acid

Database IDs

• CAS Number: 882847-07-6
• MDL Number: MFCD06656461
• PubChem SID: 161002587
• PubChem CID: 2755932

CALCULATED PROPERTIES

• Acid pKa: 3.9780436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.567882
• LogD (pH = 7.4): 1.926926
• Log P: 5.098455
• Molar Refractivity: 111.4656 cm^3
• Polarizability: 43.584232 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%