(2S)-2-acetamido-3-(4-hydroxy-3-iodophenyl)propanoic acid

• ChemBase ID: 815908
• Molecular Formular: C11H12INO4
• Molecular Mass: 349.12175
• Monoisotopic Mass: 348.98110587
• SMILES: N([C@@H](Cc1cc(c(O)cc1)I)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)Cc1ccc(c(c1)I)O
• InChI: InChI=1S/C11H12INO4/c1-6(14)13-9(11(16)17)5-7-2-3-10(15)8(12)4-7/h2-4,9,15H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
• InChIKey: IVMIEKMLDYZRFB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(4-hydroxy-3-iodophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-(4-hydroxy-3-iodophenyl)propanoic acid
• Synonyms: N-ACETYL-3-IODO-L-TYROSINE

Database IDs

• CAS Number: 1023-47-8

CALCULATED PROPERTIES

• Acid pKa: 2.8030586
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1169723
• LogD (pH = 7.4): -2.0155091
• Log P: 1.5218408
• Molar Refractivity: 69.9035 cm^3
• Polarizability: 27.256824 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%