(2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid

C15H11I4NO4 — CID 66973555

IUPAC(2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2I)c(I)c1I)C(=O)O
InChIInChI=1S/C15H11I4NO4/c16-11-6(5-7(20)15(22)23)1-3-9(13(11)18)24-10-4-2-8(21)12(17)14(10)19/h1-4,7,21H,5,20H2,(H,22,23)/t7-/m0/s1
InChIKeyPHMLSHMBNLDKEF-ZETCQYMHSA-N
MW776.87 g/mol
LogP4.56
Rot. Bonds5

About (2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid

(2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid (PubChem CID 66973555) has the molecular formula C15H11I4NO4 and a molecular weight of 776.87 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid
PubChem CID66973555
Molecular FormulaC15H11I4NO4
Molecular Weight776.87 g/mol
Exact Mass776.69
IUPAC Name(2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2I)c(I)c1I)C(=O)O
InChIInChI=1S/C15H11I4NO4/c16-11-6(5-7(20)15(22)23)1-3-9(13(11)18)24-10-4-2-8(21)12(17)14(10)19/h1-4,7,21H,5,20H2,(H,22,23)/t7-/m0/s1
InChIKeyPHMLSHMBNLDKEF-ZETCQYMHSA-N
XLogP4.56
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.87
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid
CID 21116861
2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid
CID 117364576
2-amino-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoic acid
CID 155926335
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid
CID 22326284
(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
CID 99713909
(2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid
CID 90411427
2-amino-3-(5-(18F)fluoro-2-hydroxyphenyl)propanoic acid
CID 10535946
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385932
(2S)-2-amino-3-(4-hydroxy-2,5-diiodophenyl)propanoic acid
CID 69405398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid (CID 66973555) is (2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid is N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2I)c(I)c1I)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid?
The InChIKey is PHMLSHMBNLDKEF-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H11I4NO4/c16-11-6(5-7(20)15(22)23)1-3-9(13(11)18)24-10-4-2-8(21)12(17)14(10)19/h1-4,7,21H,5,20H2,(H,22,23)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid?
(2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid has a molecular weight of 776.87 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid is sourced from PubChem (CID 66973555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).