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

• ChemBase ID: 813196
• Molecular Formular: C18H27NO5
• Molecular Mass: 337.41068
• Monoisotopic Mass: 337.18892297
• SMILES: C(=O)(CC(c1ccc(cc1)OC(C)(C)C)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)14(11-15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)
• InChIKey: KKUVADVIAZKCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-[4-(tert-butoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(tert-butoxy)phenyl]-3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: 3-[(TERT-BUTOXYCARBONYL)AMINO]-3-(4-TERT-BUTOXYPHENYL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.993213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7461641
• LogD (pH = 7.4): 0.09921308
• Log P: 3.2621632
• Molar Refractivity: 90.1274 cm^3
• Polarizability: 35.53738 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%