2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid

C15H18I3NO3 — CID 5611

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IUPAC2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid
SMILESCCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
InChIInChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYMOXVLQZFAUUKI-UHFFFAOYSA-N
MW641.02 g/mol
LogP4.89
Rot. Bonds7

About 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid

2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid (PubChem CID 5611) has the molecular formula C15H18I3NO3 and a molecular weight of 641.02 g/mol. Its IUPAC name is 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid
PubChem CID5611
Molecular FormulaC15H18I3NO3
Molecular Weight641.02 g/mol
Exact Mass640.84
IUPAC Name2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid
SMILESCCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
InChIInChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYMOXVLQZFAUUKI-UHFFFAOYSA-N
XLogP4.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.02
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Iopanoic Acid
CID 3735
Actarit
CID 2018
Tyropanoate Sodium
CID 541384
Acetrizoic Acid
CID 6806
Bunamiodyl
CID 6436657
Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-, (alphaR)-
CID 6604220
3-Amino-2,4,6-triiodobenzenepropanoic acid
CID 14575
Butyric acid, 2-(3-(N-ethylacetamido)-2,4,6-triiodophenyl)-
CID 31822
Benzoic acid, 3-butyramido-2,4,6-triiodo-
CID 23572
Butyric acid, 2-(3-(N-methylacetamido)-2,4,6-triiodophenyl)-
CID 31705
Butyric acid, 2-(3-acetamido-2,4,6-triiodophenyl)-
CID 31821
Butyric acid, 2-(3-butyramido-2,4,6-triiodophenyl)-
CID 34456

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid?
The IUPAC name of 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid (CID 5611) is 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid is CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I.
What is the InChIKey of 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid?
The InChIKey is YMOXVLQZFAUUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid?
2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid has a molecular weight of 641.02 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid is sourced from PubChem (CID 5611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).