3-{[(tert-butoxy)carbonyl]amino}-3-[4-(propan-2-yl)phenyl]propanoic acid

• ChemBase ID: 42160
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)C(C)C)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO4/c1-11(2)12-6-8-13(9-7-12)14(10-15(19)20)18-16(21)22-17(3,4)5/h6-9,11,14H,10H2,1-5H3,(H,18,21)(H,19,20)
• InChIKey: ZLUXRQGEUCGUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-[4-(propan-2-yl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(4-isopropylphenyl)propanoic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]-3-(4-isopropylphenyl)propanoic acid

Database IDs

• CAS Number: 453557-73-8
• MDL Number: MFCD03001287
• PubChem SID: 162046923
• PubChem CID: 2756805

CALCULATED PROPERTIES

• Acid pKa: 4.6429048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6982007
• LogD (pH = 7.4): 0.92080647
• Log P: 3.610884
• Molar Refractivity: 84.0494 cm^3
• Polarizability: 32.92639 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 128 °C; 125-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%