1-tert-butyl 2,5-dioxopyrrolidin-1-yl 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanedioate

• ChemBase ID: 113047
• Molecular Formular: C28H30N2O8
• Molecular Mass: 522.5464
• Monoisotopic Mass: 522.20021593
• SMILES: N(C(=O)OCC1c2c(cccc2)c2c1cccc2)C(C(=O)OC(C)(C)C)CCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(NC(C(=O)OC(C)(C)C)CCC(=O)ON1C(=O)CCC1=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H30N2O8/c1-28(2,3)37-26(34)22(12-15-25(33)38-30-23(31)13-14-24(30)32)29-27(35)36-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21-22H,12-16H2,1-3H3,(H,29,35)
• InChIKey: TWIOCLGOABQUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2,5-dioxopyrrolidin-1-yl 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanedioate
• IUPAC Traditional name: 1-tert-butyl 2,5-dioxopyrrolidin-1-yl 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanedioate
• Synonyms: N-alpha-Fmoc-L-glutamic acid gamma-succinimide ester alpha-tert-butyl ester

Database IDs

• CAS Number: 200616-38-2
• MDL Number: MFCD00237021
• PubChem SID: 162097916
• PubChem CID: 49757471

CALCULATED PROPERTIES

• Acid pKa: 13.277143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2616055
• LogD (pH = 7.4): 3.261605
• Log P: 3.2616055
• Molar Refractivity: 134.496 cm^3
• Polarizability: 54.02444 Å^3
• Polar Surface Area: 128.31 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: >95%