3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid

C12H14BrNO3 — CID 82135174

IUPAC3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CC(CC(=O)O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-14-11(15)6-8(7-12(16)17)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLNQAXWCTLCWPBH-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.14
Rot. Bonds5

About 3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid

3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid (PubChem CID 82135174) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid
PubChem CID82135174
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CC(CC(=O)O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-14-11(15)6-8(7-12(16)17)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLNQAXWCTLCWPBH-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic 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

3-(2-fluorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82129844
5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 82128267
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid
CID 81383676
3-(2-bromophenyl)-3-cyanopropanoic acid
CID 82298706
3-(2-bromophenyl)-3-methoxypropanoic acid
CID 83844316
3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 112511684
2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-methylpropanamide
CID 81383906
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170
N-methyl-3,3-diphenylpropanamide
CID 3373592
3-amino-N-[1-(2-bromophenyl)ethyl]butanamide
CID 60837651
N-[1-(2-bromophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79195760
3-(3-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid
CID 112511466

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid?
The IUPAC name of 3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid (CID 82135174) is 3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for 3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for 3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid is CNC(=O)CC(CC(=O)O)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid?
The InChIKey is LNQAXWCTLCWPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-14-11(15)6-8(7-12(16)17)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid?
3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 82135174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).