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

• ChemBase ID: 270975
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(=O)(NC(CCC(=O)O)c1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(9-10-13(17)18)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: JBLPDLBZBHAMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03412510
• PubChem SID: 164326885
• PubChem CID: 42614448

CALCULATED PROPERTIES

• Acid pKa: 4.5686917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6762158
• LogD (pH = 7.4): -0.098095804
• Log P: 2.654536
• Molar Refractivity: 74.6136 cm^3
• Polarizability: 29.331127 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.8

Product Information

• Purity: 95%