4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid

C11H11BrClFN2O3 — CID 107611890

IUPAC4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C11H11BrClFN2O3/c12-6-3-5(14)4-7(13)10(6)16-11(19)8(15)1-2-9(17)18/h3-4,8H,1-2,15H2,(H,16,19)(H,17,18)
InChIKeyMOUQTDODDVZWRF-UHFFFAOYSA-N
MW353.58 g/mol
LogP2.37
Rot. Bonds5

About 4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid

4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid (PubChem CID 107611890) has the molecular formula C11H11BrClFN2O3 and a molecular weight of 353.58 g/mol. Its IUPAC name is 4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid
PubChem CID107611890
Molecular FormulaC11H11BrClFN2O3
Molecular Weight353.58 g/mol
Exact Mass351.96
IUPAC Name4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C11H11BrClFN2O3/c12-6-3-5(14)4-7(13)10(6)16-11(19)8(15)1-2-9(17)18/h3-4,8H,1-2,15H2,(H,16,19)(H,17,18)
InChIKeyMOUQTDODDVZWRF-UHFFFAOYSA-N
XLogP2.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.58
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-4-methylpentanamide
CID 107611929
(2S)-2-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-2-phenylacetamide
CID 107611897
4-amino-5-oxo-5-(2,3,5,6-tetrafluoroanilino)pentanoic acid
CID 107641748
(2S)-2-amino-N-(2,6-dichloro-4-fluorophenyl)hexanamide
CID 107146373
N-(2-bromo-6-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 107612455
2-amino-N-(2,6-dichloro-4-fluorophenyl)-4-methoxybutanamide
CID 83079089
4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid
CID 81270730
2-amino-N-(2,6-dichloro-4-fluorophenyl)-4-methylpentanamide
CID 83079399
3-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-3-hydroxyimino-2-methylpropanamide
CID 107615200
(2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide
CID 61149337
4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789
2-amino-N-(2-chloro-4,6-difluorophenyl)butanamide
CID 83088281

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid (CID 107611890) is 4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid?
The InChIKey is MOUQTDODDVZWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFN2O3/c12-6-3-5(14)4-7(13)10(6)16-11(19)8(15)1-2-9(17)18/h3-4,8H,1-2,15H2,(H,16,19)(H,17,18).
What are the key properties of 4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid?
4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid has a molecular weight of 353.58 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 107611890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).