(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

• ChemBase ID: 5278
• Molecular Formular: C9H9Br2NO3
• Molecular Mass: 338.98066
• Monoisotopic Mass: 336.89491715
• SMILES: N[C@H](C(=O)O)Cc1cc(c(c(c1)Br)O)Br
• Canonical SMILES: OC(=O)[C@H](Cc1cc(Br)c(c(c1)Br)O)N
• InChI: InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
• InChIKey: COESHZUDRKCEPA-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3,5 dibromotyrosine; 3,5-dibromotyrosine
• Synonyms: (S)-2-Amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid; 3,5 DIBROMOTYROSINE

Database IDs

• CAS Number: 300-38-9
• MDL Number: MFCD00037204
• PubChem SID: 99444108; 160968707
• PubChem CID: 67532

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.36206847
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.025500786
• LogD (pH = 7.4): -0.6756881
• Log P: 0.048135612
• Molar Refractivity: 62.3428 cm^3
• Polarizability: 24.547731 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.27
• LOG S: -3.45
• Solubility (Water): 1.21e-01 g/l

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

DrugBank - DB07637

Drug information: experimental