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

• ChemBase ID: 38757
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: C(CCCC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)CCCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO6/c24-20(25)12-6-5-11-19(21(26)27)23-22(28)29-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,23,28)(H,24,25)(H,26,27)
• InChIKey: WNGQUSSMDLUWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}heptanedioic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}heptanedioic acid
• Synonyms: Fmoc-DL-2-aminoheptanedioic acid

Database IDs

• MDL Number: MFCD09750510
• PubChem SID: 161002064
• PubChem CID: 46737325

CALCULATED PROPERTIES

• Acid pKa: 3.485867
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2688085
• LogD (pH = 7.4): -2.8662457
• Log P: 3.5813038
• Molar Refractivity: 104.5695 cm^3
• Polarizability: 41.884438 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false