(2S)-4-(3-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 809490
• Molecular Formular: C15H20BrNO4
• Molecular Mass: 358.2276
• Monoisotopic Mass: 357.05757013
• SMILES: C(=O)([C@H](CCc1cc(ccc1)Br)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1cccc(c1)Br
• InChI: InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(13(18)19)8-7-10-5-4-6-11(16)9-10/h4-6,9,12H,7-8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: DYWRPDTYCFIJBL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-(3-bromophenyl)-2-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: (S)-4-(3-BROMO-PHENYL)-2-TERT-BUTOXYCARBONYLAMINO-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.3294451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6281574
• LogD (pH = 7.4): 0.36333743
• Log P: 3.7830338
• Molar Refractivity: 82.2131 cm^3
• Polarizability: 32.198074 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%