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Molecule
3′,5′-Diiodo-L-Tyrosine
CAS: 300-39-0 · C9H9I2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 300-39-0
- Molecular Formula
- C9H9I2NO3
- Molecular Mass
- 432.98 g/mol
Identifiers
CAS Registry Number
300-39-0
SMILES
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
InChI Key
NYPYHUZRZVSYKL-ZETCQYMHSA-N
InChI
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
Names and Synonyms
- 3′,5′-Diiodo-L-Tyrosine Synonym
- L-Tyrosine, 3,5-diiodo- Synonym
- Tyrosine, 3,5-diiodo-, L- Synonym
- 3,5-Diiodo-L-tyrosine Synonym
- L-3,5-Diiodotyrosine Synonym
- DIT Synonym
- DIT (amino acid) Synonym
- 3′,5′-Diiodo-L-tyrosine Synonym
- NSC 4143 Synonym
- Bijodtyrosin Synonym
- (2S)-2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.98 g/mol | CAS Common Chemistry |
| 432.98300000000006 g/mol | RDKit | |
| 432.983 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC(I)=C(O)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 3′,5′-Diiodo-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | 1.5557999999999998 | RDKit |
| 1.5558 | RDKit | |
| Molar Refractivity | 72.85600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 432.86718914799997 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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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 432.98 g/mol. Edit any field — others recompute live.
