Tyropanic Acid

C15H18I3NO3 — CID 5611

IUPAC2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid
SMILESCCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I
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
LogP4.60
Rot. Bonds7

About Tyropanic Acid

Tyropanic 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 NameTyropanic 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)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I
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
XLogP4.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity394

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.02
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 Tyropanic Acid?
The IUPAC name of Tyropanic Acid (CID 5611) is 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid.
What is the SMILES notation for Tyropanic Acid?
The canonical SMILES for Tyropanic Acid is CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I.
What is the InChIKey of Tyropanic 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 Tyropanic Acid?
Tyropanic Acid has a molecular weight of 641.02 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tyropanic Acid is sourced from PubChem (CID 5611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).