3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid

C18H21I3N2O5 — CID 172743154

IUPAC3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid
SMILESCCCC(=O)Nc1c(I)c(CN(C(C)=O)C(=O)CCC)c(I)c(C(=O)O)c1I
InChIInChI=1S/C18H21I3N2O5/c1-4-6-11(25)22-17-15(20)10(14(19)13(16(17)21)18(27)28)8-23(9(3)24)12(26)7-5-2/h4-8H2,1-3H3,(H,22,25)(H,27,28)
InChIKeyJJCPODQQZWVYTF-UHFFFAOYSA-N
MW726.09 g/mol
LogP4.61
Rot. Bonds8

About 3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid

3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid (PubChem CID 172743154) has the molecular formula C18H21I3N2O5 and a molecular weight of 726.09 g/mol. Its IUPAC name is 3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid
PubChem CID172743154
Molecular FormulaC18H21I3N2O5
Molecular Weight726.09 g/mol
Exact Mass725.86
IUPAC Name3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid
SMILESCCCC(=O)Nc1c(I)c(CN(C(C)=O)C(=O)CCC)c(I)c(C(=O)O)c1I
InChIInChI=1S/C18H21I3N2O5/c1-4-6-11(25)22-17-15(20)10(14(19)13(16(17)21)18(27)28)8-23(9(3)24)12(26)7-5-2/h4-8H2,1-3H3,(H,22,25)(H,27,28)
InChIKeyJJCPODQQZWVYTF-UHFFFAOYSA-N
XLogP4.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.09
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 20575081
3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid
CID 22754098
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate
CID 87617334
3-amino-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
CID 131858335
2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid
CID 71436319
3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid
CID 160648697
[3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate
CID 140980253
N-(4-amino-3,5-dibromo-2,6-dimethylphenyl)butanamide
CID 50880834
3-acetamido-5-formamido-2,4,6-triiodobenzoic acid
CID 29754
5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
CID 151786236
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833

Frequently Asked Questions

What is the IUPAC name of 3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid (CID 172743154) is 3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid is CCCC(=O)Nc1c(I)c(CN(C(C)=O)C(=O)CCC)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid?
The InChIKey is JJCPODQQZWVYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21I3N2O5/c1-4-6-11(25)22-17-15(20)10(14(19)13(16(17)21)18(27)28)8-23(9(3)24)12(26)7-5-2/h4-8H2,1-3H3,(H,22,25)(H,27,28).
What are the key properties of 3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid?
3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid has a molecular weight of 726.09 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 172743154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).