3-{[(tert-butoxy)carbonyl]amino}-2-[(4-methoxyphenyl)methyl]propanoic acid

• ChemBase ID: 800873
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: C(=O)(C(Cc1ccc(cc1)OC)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1ccc(cc1)CC(C(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-10-12(14(18)19)9-11-5-7-13(21-4)8-6-11/h5-8,12H,9-10H2,1-4H3,(H,17,20)(H,18,19)
• InChIKey: RZILVXJBADJFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-2-[(4-methoxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-2-[(4-methoxyphenyl)methyl]propanoic acid
• Synonyms: 2-(tert-Butoxycarbonylamino-methyl)-3-(4-methoxy-phenyl)-propionic acid

Database IDs

• CAS Number: 683218-95-3

CALCULATED PROPERTIES

• Acid pKa: 4.3019075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.322564
• LogD (pH = 7.4): -0.41628182
• Log P: 2.5453222
• Molar Refractivity: 81.3095 cm^3
• Polarizability: 31.872478 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%