(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid

About (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid

(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid (PubChem CID 163895247) has the molecular formula C22H23I4NO13 and a molecular weight of 1017.04 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid.

Molecular Properties

Compound Name	(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid
PubChem CID	163895247
Molecular Formula	C22H23I4NO13
Molecular Weight	1017.04 g/mol
Exact Mass	1016.73
IUPAC Name	(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid
SMILES	CC(O)C(=O)O.N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChI	InChI=1S/C15H11I4NO4.C4H6O6.C3H6O3/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;5-1(3(7)8)2(6)4(9)10;1-2(4)3(5)6/h1-2,4-5,12,21H,3,20H2,(H,22,23);1-2,5-6H,(H,7,8)(H,9,10);2,4H,1H3,(H,5,6)/t12-;;/m0../s1
InChIKey	VTFMNAYGURBYBK-LTCKWSDVSA-N
XLogP	1.89
TPSA	265.37 Å²
H-Bond Donors	9
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.04
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid (CID 163895247) is (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid is CC(O)C(=O)O.N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid?

The InChIKey is VTFMNAYGURBYBK-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H11I4NO4.C4H6O6.C3H6O3/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;5-1(3(7)8)2(6)4(9)10;1-2(4)3(5)6/h1-2,4-5,12,21H,3,20H2,(H,22,23);1-2,5-6H,(H,7,8)(H,9,10);2,4H,1H3,(H,5,6)/t12-;;/m0../s1.

What are the key properties of (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid?

(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid has a molecular weight of 1017.04 g/mol, XLogP of 1.89, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid is sourced from PubChem (CID 163895247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).