2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 51219
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)Cc1ccncc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccncc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H20N2O4/c26-22(27)21(13-15-9-11-24-12-10-15)25-23(28)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)
• InChIKey: SCSSXJVRZMQUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid
• Synonyms: FMOC-DL-4-pyridylalanine

Database IDs

• CAS Number: 746672-87-7
• MDL Number: MFCD03701331
• PubChem SID: 162055982
• PubChem CID: 3882867

CALCULATED PROPERTIES

• Acid pKa: 3.542382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8757976
• LogD (pH = 7.4): 0.33439958
• Log P: 2.4285822
• Molar Refractivity: 107.0392 cm^3
• Polarizability: 42.689877 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%