2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid

C15H19BrClNO3 — CID 107474107

IUPAC2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)c1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C15H19BrClNO3/c1-15(2,3)7-9(14(20)21)8-18-13(19)11-6-10(16)4-5-12(11)17/h4-6,9H,7-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyDPQXAHHZOMEDAU-UHFFFAOYSA-N
MW376.68 g/mol
LogP3.97
Rot. Bonds5

About 2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid

2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474107) has the molecular formula C15H19BrClNO3 and a molecular weight of 376.68 g/mol. Its IUPAC name is 2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107474107
Molecular FormulaC15H19BrClNO3
Molecular Weight376.68 g/mol
Exact Mass375.02
IUPAC Name2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)c1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C15H19BrClNO3/c1-15(2,3)7-9(14(20)21)8-18-13(19)11-6-10(16)4-5-12(11)17/h4-6,9H,7-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyDPQXAHHZOMEDAU-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid with MolForge

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Related Compounds

3-[(5-bromo-2-chlorobenzoyl)amino]-2-methylpropanoic acid
CID 55105060
5-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide
CID 79079697
2-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473735
2-[[(5-bromo-2-iodobenzoyl)amino]methyl]butanoic acid
CID 65219422
5-bromo-2-chloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 115364457
N-(2-amino-2-methylpropyl)-5-bromo-2-chlorobenzamide;hydrochloride
CID 119629541
5-bromo-2-chloro-N-(2-chloro-3-ethylpentyl)benzamide
CID 106287321
2,4-dibromo-N-(2-chloro-4,4-dimethylpentyl)benzamide
CID 107941541
2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473753
4-bromo-N-(2-bromo-4,4-dimethylpentyl)-2-fluorobenzamide
CID 107156635
2-[[[2-(2-chlorophenyl)acetyl]amino]methyl]-4,4-dimethylpentanoic acid
CID 107473834
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]propanoic acid
CID 78972945

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid (CID 107474107) is 2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNC(=O)c1cc(Br)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is DPQXAHHZOMEDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO3/c1-15(2,3)7-9(14(20)21)8-18-13(19)11-6-10(16)4-5-12(11)17/h4-6,9H,7-8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 376.68 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).