3,4-bis({[(tert-butoxy)carbonyl]amino})benzoic acid

• ChemBase ID: 38805
• Molecular Formular: C17H24N2O6
• Molecular Mass: 352.38226
• Monoisotopic Mass: 352.1634365
• SMILES: c1c(ccc(c1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(ccc1NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H24N2O6/c1-16(2,3)24-14(22)18-11-8-7-10(13(20)21)9-12(11)19-15(23)25-17(4,5)6/h7-9H,1-6H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: RQQDWMAMCZQDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis({[(tert-butoxy)carbonyl]amino})benzoic acid
• IUPAC Traditional name: 3,4-bis[(tert-butoxycarbonyl)amino]benzoic acid
• Synonyms: Di-Boc-3,4-diaminobenzoic acid

Database IDs

• MDL Number: MFCD02682245
• PubChem SID: 161002112
• PubChem CID: 21701072

CALCULATED PROPERTIES

• Acid pKa: 3.9764667
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9206624
• LogD (pH = 7.4): 0.28033224
• Log P: 3.452751
• Molar Refractivity: 93.8986 cm^3
• Polarizability: 34.942818 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false