(2E)-3-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)prop-2-enoic acid

• ChemBase ID: 39286
• Molecular Formular: C24H19NO4
• Molecular Mass: 385.41196
• Monoisotopic Mass: 385.13140809
• SMILES: c1(ccc(cc1)/C=C/C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1)/C=C/C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19NO4/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/h1-14,22H,15H2,(H,25,28)(H,26,27)/b14-11+
• InChIKey: MULOIKZCIBVDEJ-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)prop-2-enoic acid
• Synonyms: Fmoc-4-aminocinnamic acid

Database IDs

• MDL Number: MFCD02682306
• PubChem SID: 161002593
• PubChem CID: 46737457

CALCULATED PROPERTIES

• Acid pKa: 3.800569
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4773324
• LogD (pH = 7.4): 1.9168564
• Log P: 5.1789784
• Molar Refractivity: 112.5589 cm^3
• Polarizability: 43.41995 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false