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

• ChemBase ID: 42153
• Molecular Formular: C14H18BrNO4
• Molecular Mass: 344.20102
• Monoisotopic Mass: 343.04192006
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)Br)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: ZAMLGGRVTAXBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-(4-bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: 3-(4-Bromophenyl)-3-[(tert-butoxycarbonyl)amino]-propanoic acid; 3-(4-bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid

Database IDs

• CAS Number: 282524-86-1
• MDL Number: MFCD02093998
• PubChem SID: 162046916
• PubChem CID: 2756775

CALCULATED PROPERTIES

• Acid pKa: 3.6828852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.319287
• LogD (pH = 7.4): -0.17766076
• Log P: 3.1346273
• Molar Refractivity: 77.4814 cm^3
• Polarizability: 30.380821 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 196 °C; 195-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%