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

• ChemBase ID: 800872
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(C(Cc1ccc(cc1)C)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCC(C(=O)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H23NO4/c1-11-5-7-12(8-6-11)9-13(14(18)19)10-17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)
• InChIKey: JJPHGZYHLDUGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 683218-94-2

CALCULATED PROPERTIES

• Acid pKa: 4.594372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2609468
• LogD (pH = 7.4): 0.4852417
• Log P: 3.216415
• Molar Refractivity: 79.8875 cm^3
• Polarizability: 31.093945 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%