3,5-bis(2-{[(tert-butoxy)carbonyl]amino}ethoxy)benzoic acid

• ChemBase ID: 38766
• Molecular Formular: C21H32N2O8
• Molecular Mass: 440.48738
• Monoisotopic Mass: 440.21586599
• SMILES: c1c(cc(cc1OCCNC(=O)OC(C)(C)C)C(=O)O)OCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCOc1cc(OCCNC(=O)OC(C)(C)C)cc(c1)C(=O)O
• InChI: InChI=1S/C21H32N2O8/c1-20(2,3)30-18(26)22-7-9-28-15-11-14(17(24)25)12-16(13-15)29-10-8-23-19(27)31-21(4,5)6/h11-13H,7-10H2,1-6H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: HOQVHRMJXLYZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(2-{[(tert-butoxy)carbonyl]amino}ethoxy)benzoic acid
• IUPAC Traditional name: 3,5-bis({2-[(tert-butoxycarbonyl)amino]ethoxy})benzoic acid
• Synonyms: 3,5-Bis[2-(Boc-amino)ethoxy]benzoic acid

Database IDs

• CAS Number: 187960-74-3
• MDL Number: MFCD04974222
• PubChem SID: 161002073
• PubChem CID: 11026557

CALCULATED PROPERTIES

• Acid pKa: 3.601372
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8116791
• LogD (pH = 7.4): -0.636847
• Log P: 2.7057133
• Molar Refractivity: 111.8862 cm^3
• Polarizability: 43.724285 Å^3
• Polar Surface Area: 132.42 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false