(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid

C15H13I2NO7S — CID 131769814

IUPAC(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
SMILESN[C@H](Cc1ccc(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)cc1)C(=O)O
InChIInChI=1S/C15H13I2NO7S/c16-11-6-10(7-12(17)14(11)25-26(21,22)23)24-9-3-1-8(2-4-9)5-13(18)15(19)20/h1-4,6-7,13H,5,18H2,(H,19,20)(H,21,22,23)/t13-/m1/s1
InChIKeyBVGCAAVTXFZYKS-CYBMUJFWSA-N
MW605.14 g/mol
LogP2.82
Rot. Bonds7

About (2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid

(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid (PubChem CID 131769814) has the molecular formula C15H13I2NO7S and a molecular weight of 605.14 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
PubChem CID131769814
Molecular FormulaC15H13I2NO7S
Molecular Weight605.14 g/mol
Exact Mass604.85
IUPAC Name(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
SMILESN[C@H](Cc1ccc(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)cc1)C(=O)O
InChIInChI=1S/C15H13I2NO7S/c16-11-6-10(7-12(17)14(11)25-26(21,22)23)24-9-3-1-8(2-4-9)5-13(18)15(19)20/h1-4,6-7,13H,5,18H2,(H,19,20)(H,21,22,23)/t13-/m1/s1
InChIKeyBVGCAAVTXFZYKS-CYBMUJFWSA-N
XLogP2.82
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.14
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
CID 67894139
disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763
(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-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid
CID 22908655
2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342
(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-sulfooxyphenyl)propanoic acid;butan-1-amine
CID 174666785
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
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid (CID 131769814) is (2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid is N[C@H](Cc1ccc(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid?
The InChIKey is BVGCAAVTXFZYKS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H13I2NO7S/c16-11-6-10(7-12(17)14(11)25-26(21,22)23)24-9-3-1-8(2-4-9)5-13(18)15(19)20/h1-4,6-7,13H,5,18H2,(H,19,20)(H,21,22,23)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid?
(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid has a molecular weight of 605.14 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid is sourced from PubChem (CID 131769814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).