4-(3-{[(tert-butoxy)carbonyl]amino}phenyl)butanoic acid

• ChemBase ID: 39265
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1cc(cc(c1)CCCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCCc1cccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12-8-4-6-11(10-12)7-5-9-13(17)18/h4,6,8,10H,5,7,9H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: QWKOUTCNYOGNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[(tert-butoxy)carbonyl]amino}phenyl)butanoic acid
• IUPAC Traditional name: 4-{3-[(tert-butoxycarbonyl)amino]phenyl}butanoic acid
• Synonyms: Boc-4-(3-aminophenyl)butanoic acid

Database IDs

• MDL Number: MFCD02682315
• PubChem SID: 161002572
• PubChem CID: 23359554

CALCULATED PROPERTIES

• Acid pKa: 4.084844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9828782
• LogD (pH = 7.4): 0.30268726
• Log P: 3.4110925
• Molar Refractivity: 76.8598 cm^3
• Polarizability: 29.318401 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