2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid

C13H15BrClNO3 — CID 107986624

IUPAC2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1ccc(Cl)cc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C13H15BrClNO3/c1-4-16(13(2,3)12(18)19)11(17)9-6-5-8(15)7-10(9)14/h5-7H,4H2,1-3H3,(H,18,19)
InChIKeyDXJMLTJQEGXNRX-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.43
Rot. Bonds4

About 2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid

2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 107986624) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is 2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
PubChem CID107986624
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1ccc(Cl)cc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C13H15BrClNO3/c1-4-16(13(2,3)12(18)19)11(17)9-6-5-8(15)7-10(9)14/h5-7H,4H2,1-3H3,(H,18,19)
InChIKeyDXJMLTJQEGXNRX-UHFFFAOYSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic 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-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62817323
2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 79721598
2-[(2-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62823161
2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62818591
2-bromo-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzamide
CID 107988364
2-[ethyl-(2-fluoro-4-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 102881941
2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid
CID 107986601
N-(4-aminocyclohexyl)-2-bromo-4-chloro-N-ethylbenzamide
CID 107990592
2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 107986918
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62817871
2-bromo-4-chloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 107994084
2-bromo-4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 107988270

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid (CID 107986624) is 2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid is CCN(C(=O)c1ccc(Cl)cc1Br)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is DXJMLTJQEGXNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-4-16(13(2,3)12(18)19)11(17)9-6-5-8(15)7-10(9)14/h5-7H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid?
2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 348.62 g/mol, XLogP of 3.43, 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)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107986624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).