2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid

C18H19I2NO4 — CID 6431911

IUPAC2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid
SMILESCC(C)c1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O
InChIInChI=1S/C18H19I2NO4/c1-9(2)12-8-11(3-4-16(12)22)25-17-13(19)5-10(6-14(17)20)7-15(21)18(23)24/h3-6,8-9,15,22H,7,21H2,1-2H3,(H,23,24)
InChIKeyRNNRJYLAQGIPJH-UHFFFAOYSA-N
MW567.16 g/mol
LogP4.47
Rot. Bonds6

About 2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid

2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid (PubChem CID 6431911) has the molecular formula C18H19I2NO4 and a molecular weight of 567.16 g/mol. Its IUPAC name is 2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid
PubChem CID6431911
Molecular FormulaC18H19I2NO4
Molecular Weight567.16 g/mol
Exact Mass566.94
IUPAC Name2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid
SMILESCC(C)c1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O
InChIInChI=1S/C18H19I2NO4/c1-9(2)12-8-11(3-4-16(12)22)25-17-13(19)5-10(6-14(17)20)7-15(21)18(23)24/h3-6,8-9,15,22H,7,21H2,1-2H3,(H,23,24)
InChIKeyRNNRJYLAQGIPJH-UHFFFAOYSA-N
XLogP4.47
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.16
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid (CID 6431911) is 2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid is CC(C)c1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O.
What is the InChIKey of 2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid?
The InChIKey is RNNRJYLAQGIPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19I2NO4/c1-9(2)12-8-11(3-4-16(12)22)25-17-13(19)5-10(6-14(17)20)7-15(21)18(23)24/h3-6,8-9,15,22H,7,21H2,1-2H3,(H,23,24).
What are the key properties of 2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid?
2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid has a molecular weight of 567.16 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 6431911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).