2,5-bis({[(tert-butoxy)carbonyl]amino})benzoic acid

• ChemBase ID: 801678
• Molecular Formular: C17H24N2O6
• Molecular Mass: 352.38226
• Monoisotopic Mass: 352.1634365
• SMILES: c1(C(=O)O)c(ccc(c1)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O6/c1-16(2,3)24-14(22)18-10-7-8-12(11(9-10)13(20)21)19-15(23)25-17(4,5)6/h7-9H,1-6H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: FCKMPQUBJHMJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis({[(tert-butoxy)carbonyl]amino})benzoic acid
• IUPAC Traditional name: 2,5-bis[(tert-butoxycarbonyl)amino]benzoic acid
• Synonyms: 2,5-BIS[(TERT-BUTOXYCARBONYL)AMINO]BENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.0331132
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0204464
• LogD (pH = 7.4): -0.017777955
• Log P: 3.452751
• Molar Refractivity: 93.8986 cm^3
• Polarizability: 34.9431 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%