2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid

C14H17BrClNO3 — CID 107986918

IUPAC2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C14H17BrClNO3/c1-3-14(4-2,13(19)20)8-17-12(18)10-6-5-9(16)7-11(10)15/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNMDMMMQTHVRFRC-UHFFFAOYSA-N
MW362.65 g/mol
LogP3.72
Rot. Bonds6

About 2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid

2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 107986918) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is 2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID107986918
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Name2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C14H17BrClNO3/c1-3-14(4-2,13(19)20)8-17-12(18)10-6-5-9(16)7-11(10)15/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNMDMMMQTHVRFRC-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,4-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429513
N-(2-amino-2-ethylbutyl)-2-bromo-4-chlorobenzamide;hydrochloride
CID 119642321
2-bromo-4-chloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 107994084
2-bromo-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103825239
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromo-4-chlorobenzamide
CID 113257326
2-[[(3-bromopyridine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533259
2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113352909
2-bromo-4-chloro-N-(2-ethylbutyl)benzamide
CID 113257506
2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 120533366
2-bromo-4-chloro-N-(1,3-dichloro-2-methylpropan-2-yl)benzamide
CID 107994107
2-bromo-5-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzamide
CID 106254174
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 104669910

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid (CID 107986918) is 2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1ccc(Cl)cc1Br)C(=O)O.
What is the InChIKey of 2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is NMDMMMQTHVRFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c1-3-14(4-2,13(19)20)8-17-12(18)10-6-5-9(16)7-11(10)15/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 362.65 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 107986918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).