2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid

C13H15I3N2O3 — CID 79789607

IUPAC2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
SMILESCCC(C)(NCC(=O)Nc1c(I)cc(I)cc1I)C(=O)O
InChIInChI=1S/C13H15I3N2O3/c1-3-13(2,12(20)21)17-6-10(19)18-11-8(15)4-7(14)5-9(11)16/h4-5,17H,3,6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUGHNCSJQBYDUPE-UHFFFAOYSA-N
MW627.99 g/mol
LogP3.28
Rot. Bonds6

About 2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid

2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid (PubChem CID 79789607) has the molecular formula C13H15I3N2O3 and a molecular weight of 627.99 g/mol. Its IUPAC name is 2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
PubChem CID79789607
Molecular FormulaC13H15I3N2O3
Molecular Weight627.99 g/mol
Exact Mass627.82
IUPAC Name2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
SMILESCCC(C)(NCC(=O)Nc1c(I)cc(I)cc1I)C(=O)O
InChIInChI=1S/C13H15I3N2O3/c1-3-13(2,12(20)21)17-6-10(19)18-11-8(15)4-7(14)5-9(11)16/h4-5,17H,3,6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUGHNCSJQBYDUPE-UHFFFAOYSA-N
XLogP3.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.99
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79788659
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801477
2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79790725
2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789138
2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912
2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789622
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801945
3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
CID 63402183
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791972
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791570
2-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791574
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801719

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid (CID 79789607) is 2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid is CCC(C)(NCC(=O)Nc1c(I)cc(I)cc1I)C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid?
The InChIKey is UGHNCSJQBYDUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15I3N2O3/c1-3-13(2,12(20)21)17-6-10(19)18-11-8(15)4-7(14)5-9(11)16/h4-5,17H,3,6H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid?
2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid has a molecular weight of 627.99 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid is sourced from PubChem (CID 79789607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).