sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate

C15H12I2NNaO4 — CID 69045050

IUPACsodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
SMILESN[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-].[Na+]
InChIInChI=1S/C15H13I2NO4.Na/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10;/h1-6,13,19H,7,18H2,(H,20,21);/q;+1/p-1/t13-;/m0./s1
InChIKeyCAYUZTREOCCBQC-ZOWNYOTGSA-M
MW547.06 g/mol
LogP-0.98
Rot. Bonds5

About sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate

sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate (PubChem CID 69045050) has the molecular formula C15H12I2NNaO4 and a molecular weight of 547.06 g/mol. Its IUPAC name is sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate.

Molecular Properties

Compound Namesodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
PubChem CID69045050
Molecular FormulaC15H12I2NNaO4
Molecular Weight547.06 g/mol
Exact Mass546.88
IUPAC Namesodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
SMILESN[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-].[Na+]
InChIInChI=1S/C15H13I2NO4.Na/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10;/h1-6,13,19H,7,18H2,(H,20,21);/q;+1/p-1/t13-;/m0./s1
InChIKeyCAYUZTREOCCBQC-ZOWNYOTGSA-M
XLogP-0.98
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 70463940
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal
CID 121230878
4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol
CID 69049001
4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride
CID 91885407
4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]phenol
CID 23386461
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
4-(2-aminoethyl)phenol;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 157121192
CID 87421648
CID 87421648
(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
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
CID 158501732
CID 158501732

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
The IUPAC name of sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate (CID 69045050) is sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate.
What is the SMILES notation for sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
The canonical SMILES for sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate is N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
The InChIKey is CAYUZTREOCCBQC-ZOWNYOTGSA-M. The full InChI is InChI=1S/C15H13I2NO4.Na/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10;/h1-6,13,19H,7,18H2,(H,20,21);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate has a molecular weight of 547.06 g/mol, XLogP of -0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate is sourced from PubChem (CID 69045050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).