2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pent-4-enoic acid

• ChemBase ID: 51215
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)CC=C
• Canonical SMILES: C=CCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H19NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h2-6,8-11,17-18H,1,7,12H2,(H,21,24)(H,22,23)
• InChIKey: YVBLQCANYSFEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pent-4-enoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pent-4-enoic acid
• Synonyms: FMOC-DL-allylglycine

Database IDs

• CAS Number: 221884-63-5
• MDL Number: MFCD02259489
• PubChem SID: 162055978
• PubChem CID: 4052587

CALCULATED PROPERTIES

• Acid pKa: 3.8211155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.026616
• LogD (pH = 7.4): 0.45586205
• Log P: 3.7084203
• Molar Refractivity: 93.7462 cm^3
• Polarizability: 37.43842 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%