4-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)benzoic acid

• ChemBase ID: 38768
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: c1cc(ccc1C(=O)O)OCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-8-9-19-11-6-4-10(5-7-11)12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: COIQSXDNBXSYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)benzoic acid
• IUPAC Traditional name: 4-{2-[(tert-butoxycarbonyl)amino]ethoxy}benzoic acid
• Synonyms: 4-[2-(Boc-amino)ethoxy]-benzoic acid

Database IDs

• CAS Number: 168892-66-8
• MDL Number: MFCD04112670
• PubChem SID: 161002075
• PubChem CID: 2755997

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.360681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0002966
• LogD (pH = 7.4): -0.7497262
• Log P: 2.168271
• Molar Refractivity: 72.6002 cm^3
• Polarizability: 28.183556 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false