4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid

C11H12BrClN2O3 — CID 81270730

IUPAC4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1cc(Cl)ccc1Br
InChIInChI=1S/C11H12BrClN2O3/c12-7-2-1-6(13)5-9(7)15-11(18)8(14)3-4-10(16)17/h1-2,5,8H,3-4,14H2,(H,15,18)(H,16,17)
InChIKeyHUWHYROUGRSWSI-UHFFFAOYSA-N
MW335.59 g/mol
LogP2.23
Rot. Bonds5

About 4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid

4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid (PubChem CID 81270730) has the molecular formula C11H12BrClN2O3 and a molecular weight of 335.59 g/mol. Its IUPAC name is 4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid
PubChem CID81270730
Molecular FormulaC11H12BrClN2O3
Molecular Weight335.59 g/mol
Exact Mass333.97
IUPAC Name4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1cc(Cl)ccc1Br
InChIInChI=1S/C11H12BrClN2O3/c12-7-2-1-6(13)5-9(7)15-11(18)8(14)3-4-10(16)17/h1-2,5,8H,3-4,14H2,(H,15,18)(H,16,17)
InChIKeyHUWHYROUGRSWSI-UHFFFAOYSA-N
XLogP2.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 81270389
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CID 81270376
(2S)-2-amino-N-(2-bromo-5-chlorophenyl)-3-methylbutanamide
CID 81271294
2-amino-N-(2-bromo-4-chlorophenyl)-4-phenylbutanamide
CID 114929090
N-(2-bromo-5-chlorophenyl)-2-methylbutanamide
CID 81271698
N-(2-bromo-5-chlorophenyl)-2-methylpentanamide
CID 81272725
N-(2-bromo-5-chlorophenyl)-2-chloropropanamide
CID 81264583
4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid
CID 107611890
N-(2-bromo-5-chlorophenyl)-2-hydroxy-2-phenylacetamide
CID 114038606
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
6-amino-N-(2-bromo-5-chlorophenyl)-4-methylhexanamide
CID 81271124
4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid
CID 82867308

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid (CID 81270730) is 4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)Nc1cc(Cl)ccc1Br.
What is the InChIKey of 4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid?
The InChIKey is HUWHYROUGRSWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O3/c12-7-2-1-6(13)5-9(7)15-11(18)8(14)3-4-10(16)17/h1-2,5,8H,3-4,14H2,(H,15,18)(H,16,17).
What are the key properties of 4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid?
4-amino-5-(2-bromo-5-chloroanilino)-5-oxopentanoic acid has a molecular weight of 335.59 g/mol, XLogP of 2.23, 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-5-chloroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 81270730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).