3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid

C12H13I3N2O3 — CID 27648

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IUPAC3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid
SMILESCC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
InChIInChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
InChIKeyGSVQIUGOUKJHRC-UHFFFAOYSA-N
MW613.96 g/mol
LogP3.16
Rot. Bonds4

About 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid

3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid (PubChem CID 27648) has the molecular formula C12H13I3N2O3 and a molecular weight of 613.96 g/mol. Its IUPAC name is 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid
PubChem CID27648
Molecular FormulaC12H13I3N2O3
Molecular Weight613.96 g/mol
Exact Mass613.81
IUPAC Name3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid
SMILESCC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
InChIInChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
InChIKeyGSVQIUGOUKJHRC-UHFFFAOYSA-N
XLogP3.16
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.96
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Iomeglamic Acid
CID 65721
(2R)-3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid
CID 6604348
Succinic acid mono-3-amino-2,4,6-triiodo-N-ethylanilide
CID 121138
Glutaranilic acid, 3'-amino-N-ethyl-2',4',6'-triiodo-
CID 216969
Iosumetic Acid
CID 71432
Butanoic acid, 4-((3-amino-2,4,6-triiodophenyl)methylamino)-4-oxo-
CID 121068
Succinanilic acid, 5'-amino-2-ethyl-N-methyl-2',4',6'-triiodo-
CID 216968
Butanoic acid, 4-((3-amino-2,4,6-triiodophenyl)propylamino)-4-oxo-
CID 216970
Glutaranilic acid, 3'-amino-4',6'-diiodo-N-ethyl-
CID 216971
Succinanilic acid, 5'-amino-2',4'-diiodo-N-ethyl-
CID 216972
Succinanilic acid, 3'-amino-N,2(or 3)-dimethyl-2',4',6'-triiodo-
CID 217265
Glutaranilic acid, 3'-amino-4',6'-diiodo-N-methyl-
CID 217339

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid (CID 27648) is 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid is CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I.
What is the InChIKey of 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid?
The InChIKey is GSVQIUGOUKJHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20).
What are the key properties of 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid?
3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid has a molecular weight of 613.96 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid is sourced from PubChem (CID 27648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).