3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid

C12H13BrClNO3 — CID 107938291

IUPAC3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClNO3/c1-2-10(6-11(16)17)15-12(18)7-3-8(13)5-9(14)4-7/h3-5,10H,2,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyJLHLOTMWLRMGPX-UHFFFAOYSA-N
MW334.60 g/mol
LogP3.09
Rot. Bonds5

About 3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid

3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid (PubChem CID 107938291) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid
PubChem CID107938291
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClNO3/c1-2-10(6-11(16)17)15-12(18)7-3-8(13)5-9(14)4-7/h3-5,10H,2,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyJLHLOTMWLRMGPX-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3-bromo-5-chlorobenzamide
CID 107940559
3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 104694810
N-(1-bromobutan-2-yl)-3,5-dichlorobenzamide
CID 114307803
3-bromo-N-(1-bromopropan-2-yl)-5-chlorobenzamide
CID 107941244
(2R)-2-[(3-bromo-5-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107938205
3-bromo-N-(4-bromobutan-2-yl)-5-chlorobenzamide
CID 107941338
3-bromo-5-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 107941583
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid
CID 107938080
3-bromo-5-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 103826410
3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide
CID 114294418
3-bromo-5-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 106355662

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid?
The IUPAC name of 3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid (CID 107938291) is 3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid?
The canonical SMILES for 3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid is CCC(CC(=O)O)NC(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid?
The InChIKey is JLHLOTMWLRMGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-2-10(6-11(16)17)15-12(18)7-3-8(13)5-9(14)4-7/h3-5,10H,2,6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid?
3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid has a molecular weight of 334.60 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 107938291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).