3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid

C17H20INO6 — CID 68934280

IUPAC3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccc(I)cc1COC(C)=O)C(=O)O
InChIInChI=1S/C17H20INO6/c1-4-10(2)25-17(23)14(16(21)22)8-19-15-6-5-13(18)7-12(15)9-24-11(3)20/h5-8,10,19H,4,9H2,1-3H3,(H,21,22)
InChIKeyNRVSAYZUDMBCPB-UHFFFAOYSA-N
MW461.25 g/mol
LogP3.08
Rot. Bonds8

About 3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid

3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid (PubChem CID 68934280) has the molecular formula C17H20INO6 and a molecular weight of 461.25 g/mol. Its IUPAC name is 3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid
PubChem CID68934280
Molecular FormulaC17H20INO6
Molecular Weight461.25 g/mol
Exact Mass461.03
IUPAC Name3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccc(I)cc1COC(C)=O)C(=O)O
InChIInChI=1S/C17H20INO6/c1-4-10(2)25-17(23)14(16(21)22)8-19-15-6-5-13(18)7-12(15)9-24-11(3)20/h5-8,10,19H,4,9H2,1-3H3,(H,21,22)
InChIKeyNRVSAYZUDMBCPB-UHFFFAOYSA-N
XLogP3.08
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.25
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid?
The IUPAC name of 3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid (CID 68934280) is 3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid.
What is the SMILES notation for 3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid?
The canonical SMILES for 3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid is CCC(C)OC(=O)C(=CNc1ccc(I)cc1COC(C)=O)C(=O)O.
What is the InChIKey of 3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid?
The InChIKey is NRVSAYZUDMBCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO6/c1-4-10(2)25-17(23)14(16(21)22)8-19-15-6-5-13(18)7-12(15)9-24-11(3)20/h5-8,10,19H,4,9H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid?
3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid has a molecular weight of 461.25 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid is sourced from PubChem (CID 68934280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).