4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid

C12H14Br2N2O3 — CID 43473555

IUPAC4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C12H14Br2N2O3/c13-8-3-4-10(9(14)6-8)16-11(17)7-15-5-1-2-12(18)19/h3-4,6,15H,1-2,5,7H2,(H,16,17)(H,18,19)
InChIKeyGCICXDZAJWEROZ-UHFFFAOYSA-N
MW394.06 g/mol
LogP2.60
Rot. Bonds7

About 4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid

4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid (PubChem CID 43473555) has the molecular formula C12H14Br2N2O3 and a molecular weight of 394.06 g/mol. Its IUPAC name is 4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid
PubChem CID43473555
Molecular FormulaC12H14Br2N2O3
Molecular Weight394.06 g/mol
Exact Mass391.94
IUPAC Name4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C12H14Br2N2O3/c13-8-3-4-10(9(14)6-8)16-11(17)7-15-5-1-2-12(18)19/h3-4,6,15H,1-2,5,7H2,(H,16,17)(H,18,19)
InChIKeyGCICXDZAJWEROZ-UHFFFAOYSA-N
XLogP2.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dibromoanilino)-3-oxopropanoic acid
CID 62230789
4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473485
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
N-(2,4-dibromophenyl)hexanamide
CID 4251482
5-(2-bromo-4-fluoroanilino)-5-oxopentanoic acid
CID 43529761
4-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473554
4-[(2,4-dibromophenyl)sulfamoyl]butanoic acid
CID 43705525
N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide
CID 3694417
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid
CID 3079018
N-(4-bromo-2-fluorophenyl)-2-(propylamino)acetamide
CID 60648489
2-chloro-N-[(2,4-dibromophenyl)carbamoyl]acetamide
CID 61475658
5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid
CID 82036907

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid (CID 43473555) is 4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid is O=C(O)CCCNCC(=O)Nc1ccc(Br)cc1Br.
What is the InChIKey of 4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid?
The InChIKey is GCICXDZAJWEROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O3/c13-8-3-4-10(9(14)6-8)16-11(17)7-15-5-1-2-12(18)19/h3-4,6,15H,1-2,5,7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid?
4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid has a molecular weight of 394.06 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).