3-{[(tert-butoxy)carbonyl]amino}-3-(2-chlorophenyl)propanoic acid

• ChemBase ID: 39362
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: c1cccc(c1Cl)C(CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(c1ccccc1Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: JBKHFGREKMCWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(2-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(2-chlorophenyl)propanoic acid
• Synonyms: Boc-3-amino-3-(2-chlorophenyl)-propionic acid

Database IDs

• CAS Number: 284493-66-9
• MDL Number: MFCD02090709
• PubChem SID: 161002669
• PubChem CID: 3745697

CALCULATED PROPERTIES

• Acid pKa: 4.257236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7052454
• LogD (pH = 7.4): -0.023789307
• Log P: 2.9699194
• Molar Refractivity: 74.6634 cm^3
• Polarizability: 29.416323 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