2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

C15H12BrI2NO4 — CID 15920313

IUPAC2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
SMILESNC(Cc1cc(I)c(Oc2ccc(O)c(Br)c2)c(I)c1)C(=O)O
InChIInChI=1S/C15H12BrI2NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)
InChIKeyVZSBFDREVUPFLX-UHFFFAOYSA-N
MW603.98 g/mol
LogP4.11
Rot. Bonds5

About 2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid (PubChem CID 15920313) has the molecular formula C15H12BrI2NO4 and a molecular weight of 603.98 g/mol. Its IUPAC name is 2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
PubChem CID15920313
Molecular FormulaC15H12BrI2NO4
Molecular Weight603.98 g/mol
Exact Mass602.80
IUPAC Name2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
SMILESNC(Cc1cc(I)c(Oc2ccc(O)c(Br)c2)c(I)c1)C(=O)O
InChIInChI=1S/C15H12BrI2NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)
InChIKeyVZSBFDREVUPFLX-UHFFFAOYSA-N
XLogP4.11
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.98
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788
CID 87421648
CID 87421648
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 53462828
(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid
CID 89131439
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid
CID 14333175
(2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid
CID 73354301
ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CID 15920315
sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
CID 131674083
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid (CID 15920313) is 2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid is NC(Cc1cc(I)c(Oc2ccc(O)c(Br)c2)c(I)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid?
The InChIKey is VZSBFDREVUPFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrI2NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22).
What are the key properties of 2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid?
2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid has a molecular weight of 603.98 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 15920313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).