2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid

C12H13BrClNO3 — CID 107986601

IUPAC2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO3/c1-3-10(12(17)18)15(2)11(16)8-5-4-7(14)6-9(8)13/h4-6,10H,3H2,1-2H3,(H,17,18)
InChIKeyYGYHLRMKEYXICP-UHFFFAOYSA-N
MW334.60 g/mol
LogP3.04
Rot. Bonds4

About 2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid

2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid (PubChem CID 107986601) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid
PubChem CID107986601
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO3/c1-3-10(12(17)18)15(2)11(16)8-5-4-7(14)6-9(8)13/h4-6,10H,3H2,1-2H3,(H,17,18)
InChIKeyYGYHLRMKEYXICP-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic 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

2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749348
2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
CID 103871049
2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid
CID 115297308
2-bromo-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 103765320
2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107986624
2,4-dibromo-N-butan-2-yl-N-methylbenzamide
CID 103883121
2-bromo-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzamide
CID 107988364
2-bromo-4-chloro-N-(2-ethylbutyl)benzamide
CID 113257506
1-(2-bromo-4-chlorophenyl)-2-chloroethanone
CID 103693977
2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid
CID 65067886
2-bromo-N-(3-bromopropyl)-4-chloro-N-propan-2-ylbenzamide
CID 114025198
2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 65101524

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid?
The IUPAC name of 2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid (CID 107986601) is 2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid?
The InChIKey is YGYHLRMKEYXICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-3-10(12(17)18)15(2)11(16)8-5-4-7(14)6-9(8)13/h4-6,10H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid?
2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid has a molecular weight of 334.60 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 107986601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).