2-{[(2-{2-[2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethoxy)ethoxy]ethoxy}ethyl)carbamoyl]methoxy}acetic acid

• ChemBase ID: 169324
• Molecular Formular: C27H34N2O9
• Molecular Mass: 530.56686
• Monoisotopic Mass: 530.22643068
• SMILES: C(OC(=O)NCCOCCOCCOCCNC(=O)COCC(=O)O)C1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NCCOCCOCCOCCNC(=O)OCC1c2ccccc2c2c1cccc2)COCC(=O)O
• InChI: InChI=1S/C27H34N2O9/c30-25(18-37-19-26(31)32)28-9-11-34-13-15-36-16-14-35-12-10-29-27(33)38-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-8,24H,9-19H2,(H,28,30)(H,29,33)(H,31,32)
• InChIKey: FUSNDBPWHVPFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-{2-[2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethoxy)ethoxy]ethoxy}ethyl)carbamoyl]methoxy}acetic acid
• IUPAC Traditional name: {[(2-{2-[2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethoxy)ethoxy]ethoxy}ethyl)carbamoyl]methoxy}acetic acid
• Synonyms: 15-Oxo-5,8,11,17-Tetraoxa-2,14-diazanonadecanedioic Acid 1-(9H-Fluoren-9-ylmethyl)ester; 17-(Fmoc-amino)-5-oxo-6-aza-3,9,12,15-tetraoxaheptadecanoic Acid

Database IDs

• CAS Number: 489427-26-1
• PubChem SID: 162263456
• PubChem CID: 29980489

CALCULATED PROPERTIES

• Acid pKa: 3.5111923
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.7975442
• LogD (pH = 7.4): -2.1886451
• Log P: 1.1833676
• Molar Refractivity: 137.0607 cm^3
• Polarizability: 54.607136 Å^3
• Polar Surface Area: 141.65 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Pale Yellow Syrup

DETAILS

Toronto Research Chemicals - F620400

The compound is Labelled with fluorescein and may be used as contrast agents in optical imaging in diagnosis of angiogenesis-related diseases.