3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid

C13H16BrNO3 — CID 43695905

IUPAC3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)C(Br)C(C)C)cccc1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-7(2)11(14)12(16)15-10-6-4-5-9(8(10)3)13(17)18/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyFNNNYKMIAFBREY-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.05
Rot. Bonds4

About 3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid

3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid (PubChem CID 43695905) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
PubChem CID43695905
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)C(Br)C(C)C)cccc1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-7(2)11(14)12(16)15-10-6-4-5-9(8(10)3)13(17)18/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyFNNNYKMIAFBREY-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
CID 62947061
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide
CID 14234670
2-bromo-N-(2-hydroxyphenyl)-3-methylbutanamide
CID 14234666
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834812
3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 114418307

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid (CID 43695905) is 3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid is Cc1c(NC(=O)C(Br)C(C)C)cccc1C(=O)O.
What is the InChIKey of 3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid?
The InChIKey is FNNNYKMIAFBREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-7(2)11(14)12(16)15-10-6-4-5-9(8(10)3)13(17)18/h4-7,11H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid?
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid has a molecular weight of 314.18 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 43695905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).