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

C13H15I3N2O3 — CID 63402183

IUPAC3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
SMILESCC(C)C(NCC(=O)Nc1c(I)cc(I)cc1I)C(=O)O
InChIInChI=1S/C13H15I3N2O3/c1-6(2)11(13(20)21)17-5-10(19)18-12-8(15)3-7(14)4-9(12)16/h3-4,6,11,17H,5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMMUFYOSBENPLDV-UHFFFAOYSA-N
MW627.99 g/mol
LogP3.14
Rot. Bonds6

About 3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid

3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid (PubChem CID 63402183) has the molecular formula C13H15I3N2O3 and a molecular weight of 627.99 g/mol. Its IUPAC name is 3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
PubChem CID63402183
Molecular FormulaC13H15I3N2O3
Molecular Weight627.99 g/mol
Exact Mass627.82
IUPAC Name3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
SMILESCC(C)C(NCC(=O)Nc1c(I)cc(I)cc1I)C(=O)O
InChIInChI=1S/C13H15I3N2O3/c1-6(2)11(13(20)21)17-5-10(19)18-12-8(15)3-7(14)4-9(12)16/h3-4,6,11,17H,5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMMUFYOSBENPLDV-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468395
2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
CID 79789607
2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468608
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468420
2-[[2-(3-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468312
3-methyl-2-[[2-oxo-2-(4-propylanilino)ethyl]amino]butanoic acid
CID 43468513
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468596
(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099851
(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099900
3-chloro-2-methyl-N-(2,4,6-triiodophenyl)propanamide
CID 63463204
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
(2R)-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194447

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid (CID 63402183) is 3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid is CC(C)C(NCC(=O)Nc1c(I)cc(I)cc1I)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid?
The InChIKey is MMUFYOSBENPLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15I3N2O3/c1-6(2)11(13(20)21)17-5-10(19)18-12-8(15)3-7(14)4-9(12)16/h3-4,6,11,17H,5H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid?
3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid has a molecular weight of 627.99 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid is sourced from PubChem (CID 63402183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).