methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide

C20H20BrI4N3O6 — CID 88502691

About methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide

methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide (PubChem CID 88502691) has the molecular formula C20H20BrI4N3O6 and a molecular weight of 985.91 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide
• PubChem CID: 88502691
• Molecular Formula: C20H20BrI4N3O6
• Molecular Weight: 985.91 g/mol
• Exact Mass: 984.67
• IUPAC Name: methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide
• SMILES: Br.COC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(=O)CNC(=O)CN
• InChI: InChI=1S/C20H19I4N3O6.BrH/c1-32-20(31)15(27-17(29)8-26-16(28)7-25)4-9-2-13(23)19(14(24)3-9)33-10-5-11(21)18(30)12(22)6-10;/h2-3,5-6,15,30H,4,7-8,25H2,1H3,(H,26,28)(H,27,29);1H/t15-;/m0./s1
• InChIKey: DJERBOFKTJCSSQ-RSAXXLAASA-N
• XLogP: 3.46
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	985.91
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide?

The IUPAC name of methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide (CID 88502691) is methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide.

What is the SMILES notation for methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide?

The canonical SMILES for methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide is Br.COC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(=O)CNC(=O)CN.

What is the InChIKey of methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide?

The InChIKey is DJERBOFKTJCSSQ-RSAXXLAASA-N. The full InChI is InChI=1S/C20H19I4N3O6.BrH/c1-32-20(31)15(27-17(29)8-26-16(28)7-25)4-9-2-13(23)19(14(24)3-9)33-10-5-11(21)18(30)12(22)6-10;/h2-3,5-6,15,30H,4,7-8,25H2,1H3,(H,26,28)(H,27,29);1H/t15-;/m0./s1.

What are the key properties of methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide?

methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide has a molecular weight of 985.91 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide is sourced from PubChem (CID 88502691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).