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

• ChemBase ID: 12225
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(=O)(CCc1cccc(c1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CCc1cccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11-6-4-5-10(9-11)7-8-12(16)17/h4-6,9H,7-8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: JZVULXRCJQKJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[(tert-butoxy)carbonyl]amino}phenyl)propanoic acid
• IUPAC Traditional name: 3-{3-[(tert-butoxycarbonyl)amino]phenyl}propanoic acid
• Synonyms: 3-{3-[(tert-Butoxycarbonyl)amino]phenyl}propanoic acid; 3-(3-Aminophenyl)propanoic acid, N-BOC protected; 3-{3-[(tert-Butoxycarbonyl)amino]phenyl}-propanoic acid

Database IDs

• CAS Number: 387360-95-4
• MDL Number: MFCD04037903
• PubChem SID: 160975532
• PubChem CID: 2760964

CALCULATED PROPERTIES

• Acid pKa: 3.934451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3940167
• LogD (pH = 7.4): -0.22892918
• Log P: 2.966524
• Molar Refractivity: 72.2588 cm^3
• Polarizability: 27.48375 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false