methyl 4-(3-{[(tert-butoxy)carbonyl]amino}phenyl)-2,4-dioxobutanoate

• ChemBase ID: 73540
• Molecular Formular: C16H19NO6
• Molecular Mass: 321.32516
• Monoisotopic Mass: 321.12123733
• SMILES: O=C(c1cccc(c1)NC(=O)OC(C)(C)C)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1cccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H19NO6/c1-16(2,3)23-15(21)17-11-7-5-6-10(8-11)12(18)9-13(19)14(20)22-4/h5-8H,9H2,1-4H3,(H,17,21)
• InChIKey: FPFKQOSCTONVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-{[(tert-butoxy)carbonyl]amino}phenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-{3-[(tert-butoxycarbonyl)amino]phenyl}-2,4-dioxobutanoate
• Synonyms: 4-(3-Aminophenyl)-2,4-dioxobutanoic acid methyl ester, N-BOC protected; Methyl 4-(3-aminophenyl)-2,4-dioxobutanoate, N-BOC protected

Database IDs

• MDL Number: MFCD06660370
• PubChem SID: 162038459
• PubChem CID: 16740727

CALCULATED PROPERTIES

• Acid pKa: 5.2128277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5351484
• LogD (pH = 7.4): 0.8542154
• Log P: 3.00253
• Molar Refractivity: 83.2122 cm^3
• Polarizability: 31.61 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Flammable