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

• ChemBase ID: 39264
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1ccc(c(c1)CCCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCCc1ccccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12-9-5-4-7-11(12)8-6-10-13(17)18/h4-5,7,9H,6,8,10H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: DCUBKGRYPOKYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(tert-butoxy)carbonyl]amino}phenyl)butanoic acid
• IUPAC Traditional name: 4-{2-[(tert-butoxycarbonyl)amino]phenyl}butanoic acid
• Synonyms: Boc-4-(2-aminophenyl)butanoic acid

Database IDs

• MDL Number: MFCD09750484
• PubChem SID: 161002571
• PubChem CID: 17886878

CALCULATED PROPERTIES

• Acid pKa: 4.038958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9389764
• LogD (pH = 7.4): 0.27479166
• Log P: 3.4110925
• Molar Refractivity: 76.8598 cm^3
• Polarizability: 29.318548 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false