2-(2-iodoacetamido)-3-(naphthalen-2-yl)propanoic acid

• ChemBase ID: 171665
• Molecular Formular: C15H14INO3
• Molecular Mass: 383.18103
• Monoisotopic Mass: 383.00184131
• SMILES: c12c(cc(cc1)CC(NC(=O)CI)C(=O)O)cccc2
• Canonical SMILES: ICC(=O)NC(C(=O)O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H14INO3/c16-9-14(18)17-13(15(19)20)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)
• InChIKey: CGTIVLUYQQMXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-iodoacetamido)-3-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: 2-(2-iodoacetamido)-3-(naphthalen-2-yl)propanoic acid
• Synonyms: I-NaI; α-[(2-Iodoacetyl)amino]-2-naphthalenepropanoic Acid; N-Iodoacetyl-β-(2-naphthyl)-alanine

Database IDs

• CAS Number: 1219437-29-2
• PubChem SID: 164227575
• PubChem CID: 4624318

CALCULATED PROPERTIES

• Acid pKa: 3.4523764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7940907
• LogD (pH = 7.4): -0.5575742
• Log P: 2.8314993
• Molar Refractivity: 84.0941 cm^3
• Polarizability: 33.66719 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Yellow Powder

DETAILS

Toronto Research Chemicals - I685875

A water-soluble thio-reactive fluorescent probe.

REFERENCES

• Sinev, M., et al.: Bioconjugate Chem., 11, 352 (2000)