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

• ChemBase ID: 39261
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1c(ccc(c1)CCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)CCC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11-7-4-10(5-8-11)6-9-12(16)17/h4-5,7-8H,6,9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ZENOSLRCCHSZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[(tert-butoxy)carbonyl]amino}phenyl)propanoic acid
• IUPAC Traditional name: 3-{4-[(tert-butoxycarbonyl)amino]phenyl}propanoic acid
• Synonyms: Boc-3-(4-aminophenyl)-propionic acid

Database IDs

• CAS Number: 149506-05-8
• MDL Number: MFCD06656430
• PubChem SID: 161002568
• PubChem CID: 17040111

CALCULATED PROPERTIES

• Acid pKa: 3.9779663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4358767
• LogD (pH = 7.4): -0.20504844
• Log P: 2.966524
• Molar Refractivity: 72.2588 cm^3
• Polarizability: 27.48372 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