(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide

C20H22I4N2O3 — CID 173414328

About (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide

(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide (PubChem CID 173414328) has the molecular formula C20H22I4N2O3 and a molecular weight of 846.02 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide
• PubChem CID: 173414328
• Molecular Formula: C20H22I4N2O3
• Molecular Weight: 846.02 g/mol
• Exact Mass: 845.78
• IUPAC Name: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide
• SMILES: CCCCCNC(=O)[C@@H](N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
• InChI: InChI=1S/C20H22I4N2O3/c1-2-3-4-5-26-20(28)17(25)8-11-6-15(23)19(16(24)7-11)29-12-9-13(21)18(27)14(22)10-12/h6-7,9-10,17,27H,2-5,8,25H2,1H3,(H,26,28)/t17-/m0/s1
• InChIKey: TUOHBTAZFQQGCK-KRWDZBQOSA-N
• XLogP: 5.78
• TPSA: 84.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.02
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide?

The IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide (CID 173414328) is (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide.

What is the SMILES notation for (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide?

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

What is the InChIKey of (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide?

The InChIKey is TUOHBTAZFQQGCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22I4N2O3/c1-2-3-4-5-26-20(28)17(25)8-11-6-15(23)19(16(24)7-11)29-12-9-13(21)18(27)14(22)10-12/h6-7,9-10,17,27H,2-5,8,25H2,1H3,(H,26,28)/t17-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide?

(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide has a molecular weight of 846.02 g/mol, XLogP of 5.78, 9 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-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide is sourced from PubChem (CID 173414328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).