4-(4-{[(tert-butoxy)carbonyl]amino}phenyl)-2,4-dioxobutanoic acid

• ChemBase ID: 73536
• Molecular Formular: C15H17NO6
• Molecular Mass: 307.29858
• Monoisotopic Mass: 307.10558727
• SMILES: O=C(c1ccc(cc1)NC(=O)OC(C)(C)C)CC(=O)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1)C(=O)CC(=O)C(=O)O
• InChI: InChI=1S/C15H17NO6/c1-15(2,3)22-14(21)16-10-6-4-9(5-7-10)11(17)8-12(18)13(19)20/h4-7H,8H2,1-3H3,(H,16,21)(H,19,20)
• InChIKey: PTVWXTPWJDPCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(tert-butoxy)carbonyl]amino}phenyl)-2,4-dioxobutanoic acid
• IUPAC Traditional name: 4-{4-[(tert-butoxycarbonyl)amino]phenyl}-2,4-dioxobutanoic acid
• Synonyms: 4-(4-Aminophenyl)-2,4-dioxobutanoic acid, N-BOC protected

Database IDs

• MDL Number: MFCD06660369
• PubChem SID: 162038455
• PubChem CID: 16740726

CALCULATED PROPERTIES

• Acid pKa: 2.6632318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.13396195
• LogD (pH = 7.4): -0.88003916
• Log P: 2.6233027
• Molar Refractivity: 78.4431 cm^3
• Polarizability: 29.543686 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant