3-Iodo-L-Tyrosine
Basic information
- CAS
3078-39-5- Standard SMILES
N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O- InChIKey
UQTZMGFTRHFAAM-ZETCQYMHSA-N- Molecular formula
- C9H10INO3
- Average molar mass
- 307.08 g/mol
- Monoisotopic mass
- 306.97054118
Overview
3-iodo-L-tyrosine is the monoiodotyrosine that is L-tyrosine carrying an iodo-substituent at position C-3 of the benzyl group. It has a role as an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor, a mouse metabolite and a human metabolite. It is a monoiodotyrosine, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-iodo-L-tyrosine zwitterion.
Names & identifiers
- Preferred name
- 3-Iodo-L-Tyrosine
- IUPAC
- (2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
- English name
- 2-Amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
- Molecular formula
- C9H10INO3
- Molecular weight
- 307.08507
Names & synonyms
3-Iodo-L-tyrosine70-78-03-IODOTYROSINEL-Tyrosine, 3-iodo-3-Iodo-4-hydroxyphenylalanineTyrosine, 3-iodo-, L-FRQ98U4U27DTXSID1075353CHEBI:27847NSC-210787DTXSID80861616RefChem:502789
Show more names
DTXCID3046613DTXCID00212722200-744-82-amino-3-(4-hydroxy-3-iodophenyl)propanoic acidH-Tyr(3-I)-OHMonoiodotyrosine(S)-2-Amino-3-(4-hydroxy-3-iodophenyl)propanoic acid3-IODO-TYROSINE
Database identifiers
- CAS
3078-39-5、70-78-0- PubChem CID
- 439744
- DTXSID
DTXSID1075353- ChEMBL
CHEMBL479789- ChEBI
CHEBI:27847- UNII
- FRQ98U4U27
- EC Number
- 200-744-8
- Nikkaji
- J4.880A
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 212
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Solubility3 mg/mL
Melting Point205 °C
Physical DescriptionSolid
Collision Cross Section158.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- storage temp.
- 2 · 2-8°C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Pharmacology
Tissue LocationsThyroid Gland
Cellular LocationsCytoplasm
Metabolite PathwaysThyroid hormone synthesis
Related reactions
4 records
Compound notes
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