(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxo(1,2,3,4-13C4)butanoic acid

• ChemBase ID: 38425
• Molecular Formular: C23H25NO6
• Molecular Mass: 416.41172825
• Monoisotopic Mass: 416.17864177
• SMILES: O([13C](=O)[13CH2][13C@H]([15NH]C(=O)OCC1c2c(c3c1cccc3)cccc2)[13C](=O)O)C(C)(C)C
• Canonical SMILES: O=C([15NH][13C@H]([13C](=O)O)[13CH2][13C](=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1/i12+1,19+1,20+1,21+1,24+1
• InChIKey: FODJWPHPWBKDON-LJRMHOJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxo(1,2,3,4-^1^3C₄)butanoic acid
• IUPAC Traditional name: (2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxo(1,2,3,4-^1^3C₄)butanoic acid
• Synonyms: Fmoc-Asp(OtBu)-OH (U-13C4, 15N)

Database IDs

• MDL Number: MFCD09750592
• PubChem SID: 161001732
• PubChem CID: 46737260

CALCULATED PROPERTIES

• Acid pKa: 3.7465017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8494807
• LogD (pH = 7.4): 0.31722215
• Log P: 3.603359
• Molar Refractivity: 109.1872 cm^3
• Polarizability: 43.973774 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false