3-{[(tert-butoxy)carbonyl]amino}-3-(4-ethoxyphenyl)propanoic acid

• ChemBase ID: 42155
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)OCC)OC(C)(C)C
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C16H23NO5/c1-5-21-12-8-6-11(7-9-12)13(10-14(18)19)17-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)
• InChIKey: ZPTLOCLQIAZRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(4-ethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(4-ethoxyphenyl)propanoic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]-3-(4-ethoxyphenyl)-propanoic acid; 3-[(tert-butoxycarbonyl)amino]-3-(4-ethoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD02278401
• PubChem SID: 162046918
• PubChem CID: 2764292

CALCULATED PROPERTIES

• Acid pKa: 4.1661215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2142123
• LogD (pH = 7.4): -0.49120796
• Log P: 2.5650115
• Molar Refractivity: 81.0704 cm^3
• Polarizability: 31.869766 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%