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

• ChemBase ID: 285096
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(=O)(NC(CC(=O)O)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(10-13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: ACKWQHCPHJQANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-4-phenylbutanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-4-phenylbutanoic acid
• Synonyms: 3-{[(tert-butoxy)carbonyl]amino}-4-phenylbutanoic acid; 3-(tert-butoxycarbonylamino)-4-phenylbutanoic acid

Database IDs

• CAS Number: 120378-17-8
• MDL Number: MFCD02090668
• PubChem SID: 180670627
• PubChem CID: 4991364

CALCULATED PROPERTIES

• Acid pKa: 4.571491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6787134
• LogD (pH = 7.4): -0.09576682
• Log P: 2.654536
• Molar Refractivity: 74.6136 cm^3
• Polarizability: 29.333542 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.812

Product Information

• Purity: 95%; 98%