2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid

C21H21I4NO6 — CID 54057261

About 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid

2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 54057261) has the molecular formula C21H21I4NO6 and a molecular weight of 891.02 g/mol. Its IUPAC name is 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid
• PubChem CID: 54057261
• Molecular Formula: C21H21I4NO6
• Molecular Weight: 891.02 g/mol
• Exact Mass: 890.75
• IUPAC Name: 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NCC(=O)O
• InChI: InChI=1S/C21H21I4NO6/c1-21(2,3)32-20(30)16(26-9-17(27)28)6-10-4-14(24)19(15(25)5-10)31-11-7-12(22)18(29)13(23)8-11/h4-5,7-8,16,26,29H,6,9H2,1-3H3,(H,27,28)/t16-/m0/s1
• InChIKey: LXCXWZYAFOKDGC-INIZCTEOSA-N
• XLogP: 5.53
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.02
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid (CID 54057261) is 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid is CC(C)(C)OC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid?

The InChIKey is LXCXWZYAFOKDGC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21I4NO6/c1-21(2,3)32-20(30)16(26-9-17(27)28)6-10-4-14(24)19(15(25)5-10)31-11-7-12(22)18(29)13(23)8-11/h4-5,7-8,16,26,29H,6,9H2,1-3H3,(H,27,28)/t16-/m0/s1.

What are the key properties of 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid?

2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 891.02 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 54057261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).