(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid

• ChemBase ID: 51920
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO6/c1-23(2,3)30-22(28)24-19(21(26)27)12-20(25)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
• InChIKey: NHLRMCFWGFPSLT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
• Synonyms: (2S)-2-{[(tert-Butoxy)carbonyl]amino}-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid

Database IDs

• CAS Number: 117014-32-1
• MDL Number: MFCD00076916
• PubChem SID: 162056683
• PubChem CID: 164019

CALCULATED PROPERTIES

• Acid pKa: 3.7465029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8494818
• LogD (pH = 7.4): 0.31722263
• 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

Product Information

• Purity: >95%