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

• ChemBase ID: 51483
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)(OC(C)(C)C)NCCC(C(=O)O)Cc1ccc(cc1)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(C(=O)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H25NO4/c1-12-5-7-13(8-6-12)11-14(15(19)20)9-10-18-16(21)22-17(2,3)4/h5-8,14H,9-11H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: MIESPZMBLDUNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-2-[(4-methylphenyl)methyl]butanoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-2-[(4-methylphenyl)methyl]butanoic acid
• Synonyms: 4-[(tert-butoxycarbonyl)amino]-2-(4-methylbenzyl)butanoic acid; 4-[(tert-Butoxycarbonyl)amino]-2-(4-methylbenzyl)-butanoic acid

Database IDs

• MDL Number: MFCD16622775
• PubChem SID: 162056246
• PubChem CID: 51072004

CALCULATED PROPERTIES

• Acid pKa: 4.6536746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.601812
• LogD (pH = 7.4): 0.8242099
• Log P: 3.5050762
• Molar Refractivity: 84.6425 cm^3
• Polarizability: 32.930637 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil/Glass

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%