3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid

C23H27I3N2O10 — CID 18429185

About 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid

3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid (PubChem CID 18429185) has the molecular formula C23H27I3N2O10 and a molecular weight of 872.18 g/mol. Its IUPAC name is 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid
• PubChem CID: 18429185
• Molecular Formula: C23H27I3N2O10
• Molecular Weight: 872.18 g/mol
• Exact Mass: 871.88
• IUPAC Name: 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid
• SMILES: CC(=O)OCC(=O)Nc1c(I)c(CCC(=O)O)c(I)c(N(CC2COC(C)(C)O2)C(=O)COC(C)=O)c1I
• InChI: InChI=1S/C23H27I3N2O10/c1-11(29)35-9-15(31)27-21-18(24)14(5-6-17(33)34)19(25)22(20(21)26)28(16(32)10-36-12(2)30)7-13-8-37-23(3,4)38-13/h13H,5-10H2,1-4H3,(H,27,31)(H,33,34)
• InChIKey: FHOITCPVENSDTL-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 157.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	872.18
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid?

The IUPAC name of 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid (CID 18429185) is 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid.

What is the SMILES notation for 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid?

The canonical SMILES for 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid is CC(=O)OCC(=O)Nc1c(I)c(CCC(=O)O)c(I)c(N(CC2COC(C)(C)O2)C(=O)COC(C)=O)c1I.

What is the InChIKey of 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid?

The InChIKey is FHOITCPVENSDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27I3N2O10/c1-11(29)35-9-15(31)27-21-18(24)14(5-6-17(33)34)19(25)22(20(21)26)28(16(32)10-36-12(2)30)7-13-8-37-23(3,4)38-13/h13H,5-10H2,1-4H3,(H,27,31)(H,33,34).

What are the key properties of 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid?

3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid has a molecular weight of 872.18 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid is sourced from PubChem (CID 18429185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).