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

• ChemBase ID: 42419
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(=O)(NC(CC(=O)O)c1c(C)cccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(c1ccccc1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-10-7-5-6-8-11(10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
• InChIKey: WWDMSBGBNGEQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(2-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(2-methylphenyl)propanoic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]-3-(2-methylphenyl)propanoic acid

Database IDs

• CAS Number: 284493-54-5
• MDL Number: MFCD02090696
• PubChem SID: 162047182
• PubChem CID: 2764408

CALCULATED PROPERTIES

• Acid pKa: 4.5698743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9020312
• LogD (pH = 7.4): 0.12764794
• Log P: 2.879296
• Molar Refractivity: 74.8998 cm^3
• Polarizability: 29.256067 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%