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

• ChemBase ID: 38761
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: C(CC(=C)C(=O)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)CC(=C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H19NO6/c1-12(19(23)24)10-18(20(25)26)22-21(27)28-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,1,10-11H2,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: JNPHNLUWBHJCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylidenepentanedioic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylidenepentanedioic acid
• Synonyms: Fmoc-gamma-methylene-DL-glutamic acid

Database IDs

• MDL Number: MFCD02682500
• PubChem SID: 161002068
• PubChem CID: 46737327

CALCULATED PROPERTIES

• Acid pKa: 3.4436874
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.22389646
• LogD (pH = 7.4): -3.3240452
• Log P: 3.143474
• Molar Refractivity: 99.7454 cm^3
• Polarizability: 39.802437 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false