(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

• ChemBase ID: 107063
• Molecular Formular: C11H11I2NO4
• Molecular Mass: 475.01828
• Monoisotopic Mass: 474.87775384
• SMILES: CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)NC(=O)C
• InChI: InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1
• InChIKey: CDXURJOCZAIXFK-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
• Synonyms: 3,5-DIIODO-N-ACETYL-L-TYROSINE; N-Acetyl-3,5-diiodo-L-tyrosine; N-Acetyl-3,5-diiodo-L-tyrosine

Database IDs

• CAS Number: 1027-28-7
• EC Number: 213-837-3
• MDL Number: MFCD00020004
• PubChem SID: 24891120; 162092939
• PubChem CID: 7171490

CALCULATED PROPERTIES

• Acid pKa: 2.3078203
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5848423
• LogD (pH = 7.4): -1.4413078
• Log P: 2.4507854
• Molar Refractivity: 83.266 cm^3
• Polarizability: 32.762486 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198°C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05202410

MP Biomedicals Rare Chemical collection