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

• ChemBase ID: 293102
• Molecular Formular: C15H20BrNO4
• Molecular Mass: 358.2276
• Monoisotopic Mass: 357.05757013
• SMILES: O=C(O)C[C@H](NC(=O)OC(C)(C)C)Cc1cccc(Br)c1
• Canonical SMILES: OC(=O)C[C@@H](Cc1cccc(c1)Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
• InChIKey: MDEDSOKOECEQFP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1350734-63-2
• PubChem SID: 180678633
• PubChem CID: 71463920

CALCULATED PROPERTIES

• Acid pKa: 3.7821198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7038218
• LogD (pH = 7.4): 0.15278584
• Log P: 3.4232886
• Molar Refractivity: 82.2364 cm^3
• Polarizability: 32.19788 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%