(2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid

C15H12I3NO7S — CID 71431799

IUPAC(2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(I)c(O)c(I)c1-c1ccc(OS(=O)(=O)O)c(I)c1)C(=O)O
InChIInChI=1S/C15H12I3NO7S/c16-8-3-6(1-2-11(8)26-27(23,24)25)12-7(5-10(19)15(21)22)4-9(17)14(20)13(12)18/h1-4,10,20H,5,19H2,(H,21,22)(H,23,24,25)/t10-/m0/s1
InChIKeyZHVXGHGIOKZJJW-JTQLQIEISA-N
MW731.04 g/mol
LogP3.01
Rot. Bonds6

About (2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid (PubChem CID 71431799) has the molecular formula C15H12I3NO7S and a molecular weight of 731.04 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid
PubChem CID71431799
Molecular FormulaC15H12I3NO7S
Molecular Weight731.04 g/mol
Exact Mass730.75
IUPAC Name(2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(I)c(O)c(I)c1-c1ccc(OS(=O)(=O)O)c(I)c1)C(=O)O
InChIInChI=1S/C15H12I3NO7S/c16-8-3-6(1-2-11(8)26-27(23,24)25)12-7(5-10(19)15(21)22)4-9(17)14(20)13(12)18/h1-4,10,20H,5,19H2,(H,21,22)(H,23,24,25)/t10-/m0/s1
InChIKeyZHVXGHGIOKZJJW-JTQLQIEISA-N
XLogP3.01
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.04
LogP ≤ 53.01
H-Bond Donors ≤ 54
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-hydroxy-2-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodophenyl]propanoic acid
CID 57350377
2-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 142647558
2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid
CID 22908655
(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
CID 131769814
(2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid
CID 21116861
(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
CID 99713909
(2S)-2-amino-3-(4-hydroxy-2,5-diiodophenyl)propanoic acid
CID 69405398
(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-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid
CID 66973555
disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
CID 67894139
(2S)-2-amino-3-(2-fluorosulfonyloxyphenyl)propanoic acid
CID 170899573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid (CID 71431799) is (2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid is N[C@@H](Cc1cc(I)c(O)c(I)c1-c1ccc(OS(=O)(=O)O)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid?
The InChIKey is ZHVXGHGIOKZJJW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H12I3NO7S/c16-8-3-6(1-2-11(8)26-27(23,24)25)12-7(5-10(19)15(21)22)4-9(17)14(20)13(12)18/h1-4,10,20H,5,19H2,(H,21,22)(H,23,24,25)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid has a molecular weight of 731.04 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-hydroxy-3,5-diiodo-2-(3-iodo-4-sulfooxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 71431799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).