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

• ChemBase ID: 51220
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)Cc1ncccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccn1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H20N2O4/c26-22(27)21(13-15-7-5-6-12-24-15)25-23(28)29-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)
• InChIKey: DXIVJCDZOMUITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-2-yl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-2-yl)propanoic acid
• Synonyms: FMOC-DL-2-pyridylalanine

Database IDs

• CAS Number: 185379-40-2
• MDL Number: MFCD02094443
• PubChem SID: 162055983
• PubChem CID: 4600724

CALCULATED PROPERTIES

• Acid pKa: 3.4940407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.614634
• LogD (pH = 7.4): 0.1849798
• Log P: 2.410514
• Molar Refractivity: 106.4614 cm^3
• Polarizability: 42.690563 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%