methyl (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoate

• ChemBase ID: 91214
• Molecular Formular: C10H11I2NO3
• Molecular Mass: 447.00818
• Monoisotopic Mass: 446.88283922
• SMILES: N[C@@H](Cc1cc(c(c(c1)I)O)I)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)N
• InChI: InChI=1S/C10H11I2NO3/c1-16-10(15)8(13)4-5-2-6(11)9(14)7(12)3-5/h2-3,8,14H,4,13H2,1H3/t8-/m0/s1
• InChIKey: TWUDQOSVGDGRHW-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoate
• IUPAC Traditional name: methyl (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoate
• Synonyms: Methyl 3,5-diiodo-L-tyrosinate 98%

Database IDs

• CAS Number: 76318-50-8
• MDL Number: MFCD07778604
• PubChem SID: 162077918
• PubChem CID: 14216724

CALCULATED PROPERTIES

• Acid pKa: 7.435166
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3355551
• LogD (pH = 7.4): 2.29753
• Log P: 2.3354793
• Molar Refractivity: 78.5913 cm^3
• Polarizability: 31.314302 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true