3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanedioic acid

• ChemBase ID: 39446
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: C(CC(CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)CC(NC(=O)OCC1c2ccccc2c2c1cccc2)CCC(=O)O
• InChI: InChI=1S/C21H21NO6/c23-19(24)10-9-13(11-20(25)26)22-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18H,9-12H2,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: JJSUQIKTDAOMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanedioic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanedioic acid
• Synonyms: Fmoc-3-aminoadipic acid

Database IDs

• MDL Number: MFCD02682492
• PubChem SID: 161002753
• PubChem CID: 46737460

CALCULATED PROPERTIES

• Acid pKa: 3.6711228
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.20777595
• LogD (pH = 7.4): -3.4958847
• Log P: 2.77699
• Molar Refractivity: 99.9918 cm^3
• Polarizability: 40.046955 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false