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

• ChemBase ID: 39266
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1cc(ccc1NC(=O)OC(C)(C)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12-9-7-11(8-10-12)5-4-6-13(17)18/h7-10H,4-6H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: JVKQXXXBFHIZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105300-90-1
• MDL Number: MFCD06656431
• PubChem SID: 161002573
• PubChem CID: 2755933

CALCULATED PROPERTIES

• Acid pKa: 4.421076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2989228
• LogD (pH = 7.4): 0.5394255
• Log P: 3.4110925
• Molar Refractivity: 76.8598 cm^3
• Polarizability: 29.31837 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