(2R)-4-(tert-butoxy)-2-[(E)-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino]-4-oxobutanoic acid

• ChemBase ID: 287609
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: CC(C)(C)OC(=O)C[C@H](C(=O)O)/N=C(\O)/OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H](C(=O)O)/N=C(/OCC1c2ccccc2c2c1cccc2)\O
• 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-/m1/s1
• InChIKey: FODJWPHPWBKDON-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(tert-butoxy)-2-[(E)-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino]-4-oxobutanoic acid
• IUPAC Traditional name: (2R)-4-(tert-butoxy)-2-[(E)-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino]-4-oxobutanoic acid
• Synonyms: Fmoc-D-Asp(OtBu)-OH

Database IDs

• CAS Number: 112883-39-3
• MDL Number: MFCD00077050
• PubChem SID: 180673140
• PubChem CID: 7018816

CALCULATED PROPERTIES

• Acid pKa: 3.6370976
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3797153
• LogD (pH = 7.4): -1.8866423
• Log P: 4.3898964
• Molar Refractivity: 109.9778 cm^3
• Polarizability: 43.853725 Å^3
• Polar Surface Area: 105.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%