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Molecule
N-Acetyl-3,5-Diiodo-L-Tyrosine
CAS: 1027-28-7 · C11H11I2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1027-28-7
- Molecular Formula
- C11H11I2NO4
- Molecular Mass
- 475.02 g/mol
Identifiers
CAS Registry Number
1027-28-7
SMILES
CC(O)=N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
InChI Key
CDXURJOCZAIXFK-VIFPVBQESA-N
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
Names and Synonyms
- N-Acetyl-3,5-Diiodo-L-Tyrosine Systematic Name
- L-Tyrosine, N-acetyl-3,5-diiodo- Synonym
- Tyrosine, N-acetyl-3,5-diiodo-, L- Synonym
- N-Acetyl-3,5-diiodo-L-tyrosine Synonym
- 3,5-Diiodo-N-acetyl-L-tyrosine Synonym
- NSC 76100 Synonym
- N-Acetyl-3,5-diiodotyrosine Synonym
- (2S)-2-Acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 475.02 g/mol | CAS Common Chemistry |
| 475.0200000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CC1=CC(I)=C(O)C(I)=C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CDXURJOCZAIXFK-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 198-200 °C | CAS Common Chemistry |
| Name | N-Acetyl-3,5-diiodo-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.12000000000002 Ų | RDKit |
| 90.12 Ų | RDKit | |
| LogP | 2.5735 | RDKit |
| Molar Refractivity | 84.40640000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 474.87775383199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 475.02 g/mol. Edit any field — others recompute live.
