2,5-dioxopyrrolidin-1-yl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 287268
• Molecular Formular: C24H24N2O6
• Molecular Mass: 436.45716
• Monoisotopic Mass: 436.1634365
• SMILES: O=C(OCC1c2c(c3c1cccc3)cccc2)N[C@H](C(=O)ON1C(=O)CCC1=O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)ON1C(=O)CCC1=O)C(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H24N2O6/c1-14(2)22(23(29)32-26-20(27)11-12-21(26)28)25-24(30)31-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19,22H,11-13H2,1-2H3,(H,25,30)/t22-/m0/s1
• InChIKey: JPJMNCROLRPFHI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoate
• Synonyms: Fmoc-Val-OSu

Database IDs

• CAS Number: 130878-68-1
• MDL Number: MFCD00153370
• PubChem SID: 180672799
• PubChem CID: 11339559

CALCULATED PROPERTIES

• Acid pKa: 13.290045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3023977
• LogD (pH = 7.4): 3.3023973
• Log P: 3.3023977
• Molar Refractivity: 114.1265 cm^3
• Polarizability: 45.866325 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%