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

• ChemBase ID: 42161
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: C(=O)(NC(CC(=O)O)c1cc(Cl)ccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(c1cccc(c1)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: UDUKZORPLJUWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 284493-67-0
• MDL Number: MFCD02090710
• PubChem SID: 162046924
• PubChem CID: 4404164

CALCULATED PROPERTIES

• Acid pKa: 4.2575297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7055217
• LogD (pH = 7.4): -0.023581255
• Log P: 2.9699194
• Molar Refractivity: 74.6634 cm^3
• Polarizability: 29.41212 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 96 °C; 95-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%