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

C17H14I4N2O5 — CID 54024134

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

(2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid (PubChem CID 54024134) has the molecular formula C17H14I4N2O5 and a molecular weight of 833.92 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
• PubChem CID: 54024134
• Molecular Formula: C17H14I4N2O5
• Molecular Weight: 833.92 g/mol
• Exact Mass: 833.71
• IUPAC Name: (2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
• SMILES: NCC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C17H14I4N2O5/c18-9-4-8(5-10(19)15(9)25)28-16-11(20)1-7(2-12(16)21)3-13(17(26)27)23-14(24)6-22/h1-2,4-5,13,25H,3,6,22H2,(H,23,24)(H,26,27)/t13-/m0/s1
• InChIKey: LAYWYGIYRIUSEN-ZDUSSCGKSA-N
• XLogP: 3.67
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	833.92
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid (CID 54024134) is (2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid.

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

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

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

The InChIKey is LAYWYGIYRIUSEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14I4N2O5/c18-9-4-8(5-10(19)15(9)25)28-16-11(20)1-7(2-12(16)21)3-13(17(26)27)23-14(24)6-22/h1-2,4-5,13,25H,3,6,22H2,(H,23,24)(H,26,27)/t13-/m0/s1.

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

(2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid has a molecular weight of 833.92 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 54024134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).