sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate

C15H20I4NNaO9 — CID 131674083

IUPACsodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
SMILESN[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O.O.O.O.O.O.[Na+]
InChIInChI=1S/C15H11I4NO4.Na.5H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;;;;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;5*1H2/q;+1;;;;;/p-1/t12-;;;;;;/m0....../s1
InChIKeyJMHCCAYJTTWMCX-QWPJCUCISA-M
MW888.93 g/mol
LogP-3.19
Rot. Bonds5

About sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate

sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate (PubChem CID 131674083) has the molecular formula C15H20I4NNaO9 and a molecular weight of 888.93 g/mol. Its IUPAC name is sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate.

Molecular Properties

Compound Namesodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
PubChem CID131674083
Molecular FormulaC15H20I4NNaO9
Molecular Weight888.93 g/mol
Exact Mass888.72
IUPAC Namesodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
SMILESN[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O.O.O.O.O.O.[Na+]
InChIInChI=1S/C15H11I4NO4.Na.5H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;;;;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;5*1H2/q;+1;;;;;/p-1/t12-;;;;;;/m0....../s1
InChIKeyJMHCCAYJTTWMCX-QWPJCUCISA-M
XLogP-3.19
TPSA253.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500888.93
LogP ≤ 5-3.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate
CID 102445950
CID 158501732
CID 158501732
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid
CID 163895247
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
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
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-5-(131I)iodo-3-iodophenyl]propanoic acid
CID 54488874
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione
CID 70521136
(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid
CID 89131439

Frequently Asked Questions

What is the IUPAC name of sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate?
The IUPAC name of sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate (CID 131674083) is sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate.
What is the SMILES notation for sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate?
The canonical SMILES for sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate is N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O.O.O.O.O.O.[Na+].
What is the InChIKey of sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate?
The InChIKey is JMHCCAYJTTWMCX-QWPJCUCISA-M. The full InChI is InChI=1S/C15H11I4NO4.Na.5H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;;;;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;5*1H2/q;+1;;;;;/p-1/t12-;;;;;;/m0....../s1.
What are the key properties of sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate?
sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate has a molecular weight of 888.93 g/mol, XLogP of -3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate is sourced from PubChem (CID 131674083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).