3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid

C12H14BrNO3 — CID 104850752

IUPAC3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid
SMILESCc1cc(Br)cc(C(=O)NCC(C)C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c1-7-3-9(5-10(13)4-7)11(15)14-6-8(2)12(16)17/h3-5,8H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXYWWCJXVXKKAAE-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.21
Rot. Bonds4

About 3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid

3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid (PubChem CID 104850752) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid
PubChem CID104850752
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid
SMILESCc1cc(Br)cc(C(=O)NCC(C)C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c1-7-3-9(5-10(13)4-7)11(15)14-6-8(2)12(16)17/h3-5,8H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXYWWCJXVXKKAAE-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 104850828
3-bromo-5-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906385
3-bromo-5-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 104852960
N-(2-aminobutyl)-3-bromo-5-methylbenzamide
CID 115999631
4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832772
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 113460489
3-bromo-N-(3-hydroxybutyl)-5-methylbenzamide
CID 104852776
3-bromo-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 104851794
3-bromo-5-methyl-N-(2-oxopropyl)benzamide
CID 104851607
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643
3,5-dibromo-N-[(2S)-2-hydroxypropyl]benzamide
CID 103909431
3-bromo-N-butyl-5-methylbenzamide
CID 104851755

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid (CID 104850752) is 3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid is Cc1cc(Br)cc(C(=O)NCC(C)C(=O)O)c1.
What is the InChIKey of 3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is XYWWCJXVXKKAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-7-3-9(5-10(13)4-7)11(15)14-6-8(2)12(16)17/h3-5,8H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid?
3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 104850752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).