2-(4-{[(tert-butoxy)carbonyl]amino}phenoxy)acetic acid

• ChemBase ID: 58571
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: c1c(ccc(c1)OCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-9-4-6-10(7-5-9)18-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: XCVRNGMGBYUWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(tert-butoxy)carbonyl]amino}phenoxy)acetic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]phenoxyacetic acid
• Synonyms: {4-[(tert-Butoxycarbonyl)amino]phenoxy}acetic acid

Database IDs

• MDL Number: MFCD14529527
• PubChem SID: 162063334
• PubChem CID: 46318383

CALCULATED PROPERTIES

• Acid pKa: 3.1524675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11729434
• LogD (pH = 7.4): -1.2489172
• Log P: 2.204519
• Molar Refractivity: 68.898 cm^3
• Polarizability: 26.368298 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false