3,5-bis({[(tert-butoxy)carbonyl]amino})benzoic acid

• ChemBase ID: 38806
• Molecular Formular: C17H24N2O6
• Molecular Mass: 352.38226
• Monoisotopic Mass: 352.1634365
• SMILES: c1c(cc(cc1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(NC(=O)OC(C)(C)C)cc(c1)C(=O)O
• InChI: InChI=1S/C17H24N2O6/c1-16(2,3)24-14(22)18-11-7-10(13(20)21)8-12(9-11)19-15(23)25-17(4,5)6/h7-9H,1-6H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: SSZRVVHPLPWQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis({[(tert-butoxy)carbonyl]amino})benzoic acid
• IUPAC Traditional name: 3,5-bis[(tert-butoxycarbonyl)amino]benzoic acid
• Synonyms: Di-Boc-3,5-diaminobenzoic acid

Database IDs

• CAS Number: 133887-83-9
• MDL Number: MFCD00270356
• PubChem SID: 161002113
• PubChem CID: 1501844

CALCULATED PROPERTIES

• Acid pKa: 3.7494366
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7017084
• LogD (pH = 7.4): 0.16787286
• Log P: 3.452751
• Molar Refractivity: 93.8986 cm^3
• Polarizability: 34.941456 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