(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

• ChemBase ID: 39042
• Molecular Formular: C24H19I2NO5
• Molecular Mass: 655.2203
• Monoisotopic Mass: 654.93526871
• SMILES: c1(c(cc(cc1I)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19I2NO5/c25-19-9-13(10-20(26)22(19)28)11-21(23(29)30)27-24(31)32-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18,21,28H,11-12H2,(H,27,31)(H,29,30)/t21-/m0/s1
• InChIKey: IKNWCIROCRMKAY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
• Synonyms: Fmoc-3,5-diiodo-L-tyrosine; Fmoc-Tyr(3,5-I2)-OH; Fmoc-3,5-diiodo-L-tyrosine; N-FMOC-3,5-DIIODO-L-TYROSINE; Fmoc-3,5-二碘-L-酪氨酸

Database IDs

• CAS Number: 103213-31-6
• MDL Number: MFCD00063330
• Beilstein Number: 9022736
• PubChem SID: 161002349; 24871020
• PubChem CID: 15700510

CALCULATED PROPERTIES

• Acid pKa: 2.5511098
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4003968
• LogD (pH = 7.4): 2.3724759
• Log P: 6.255967
• Molar Refractivity: 137.902 cm^3
• Polarizability: 54.487064 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C24H19I2NO5

DETAILS

Sigma Aldrich - 47457

Packaging
1 g in poly bottle