3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 38639
• Molecular Formular: C22H19NO4S
• Molecular Mass: 393.45556
• Monoisotopic Mass: 393.10347909
• SMILES: c1(C(CC(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)cccs1
• Canonical SMILES: O=C(NC(c1cccs1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H19NO4S/c24-21(25)12-19(20-10-5-11-28-20)23-22(26)27-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-11,18-19H,12-13H2,(H,23,26)(H,24,25)
• InChIKey: OTFVOIGWAZDVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
• Synonyms: Fmoc-3-amino-3-(2-thienyl)-propionic acid

Database IDs

• MDL Number: MFCD01863207
• PubChem SID: 161001946
• PubChem CID: 24902259

CALCULATED PROPERTIES

• Acid pKa: 4.587182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4488356
• LogD (pH = 7.4): 1.6734856
• Log P: 4.410687
• Molar Refractivity: 105.9553 cm^3
• Polarizability: 42.237762 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