2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid

C14H19IN2O3 — CID 79803778

IUPAC2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid
SMILESCCC(CC)(NCC(=O)Nc1cccc(I)c1)C(=O)O
InChIInChI=1S/C14H19IN2O3/c1-3-14(4-2,13(19)20)16-9-12(18)17-11-7-5-6-10(15)8-11/h5-8,16H,3-4,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLZQYXRYSDSSCKZ-UHFFFAOYSA-N
MW390.22 g/mol
LogP2.46
Rot. Bonds7

About 2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid

2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid (PubChem CID 79803778) has the molecular formula C14H19IN2O3 and a molecular weight of 390.22 g/mol. Its IUPAC name is 2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid
PubChem CID79803778
Molecular FormulaC14H19IN2O3
Molecular Weight390.22 g/mol
Exact Mass390.04
IUPAC Name2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid
SMILESCCC(CC)(NCC(=O)Nc1cccc(I)c1)C(=O)O
InChIInChI=1S/C14H19IN2O3/c1-3-14(4-2,13(19)20)16-9-12(18)17-11-7-5-6-10(15)8-11/h5-8,16H,3-4,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLZQYXRYSDSSCKZ-UHFFFAOYSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid
CID 79812941
2-anilino-N-(3-iodophenyl)acetamide
CID 47107105
(2R)-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194447
3-(3-iodoanilino)-3-oxopropanoic acid
CID 62230564
2-[[2-(3-iodoanilino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771974
2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912
2-(3-iodoanilino)-N-phenylacetamide
CID 28829964
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791972
2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789138
2-chloro-N-(3-iodophenyl)acetamide
CID 2342100
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 23939818
N-(3-iodophenyl)octanamide
CID 55026619

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid (CID 79803778) is 2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid is CCC(CC)(NCC(=O)Nc1cccc(I)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid?
The InChIKey is LZQYXRYSDSSCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O3/c1-3-14(4-2,13(19)20)16-9-12(18)17-11-7-5-6-10(15)8-11/h5-8,16H,3-4,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid?
2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid has a molecular weight of 390.22 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 79803778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).