4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid

C15H18BrNO4 — CID 170987049

IUPAC4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid
SMILESCCC(C(=O)NC(C)C)C(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-4-10(14(19)17-8(2)3)13(18)12-7-9(16)5-6-11(12)15(20)21/h5-8,10H,4H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJCTXAIMQTZETBR-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.88
Rot. Bonds6

About 4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid

4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid (PubChem CID 170987049) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid
PubChem CID170987049
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid
SMILESCCC(C(=O)NC(C)C)C(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-4-10(14(19)17-8(2)3)13(18)12-7-9(16)5-6-11(12)15(20)21/h5-8,10H,4H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJCTXAIMQTZETBR-UHFFFAOYSA-N
XLogP2.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
CID 114907304
4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 115382213
5-bromo-N-[(2S)-butan-2-yl]-2-chlorobenzamide
CID 93417126
4-bromo-N-butan-2-yl-2-hydroxybenzamide
CID 47435868
5-bromo-N-butan-2-yl-2-chlorobenzamide
CID 60629191
4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61479101
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
2,5-dibromo-N-(1-hydroxybutan-2-yl)benzamide
CID 114371947
4-bromo-2-(2-methylpropyl)benzoic acid
CID 24824351
5-bromo-2-(ethylamino)benzoic acid
CID 12925315

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid?
The IUPAC name of 4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid (CID 170987049) is 4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid is CCC(C(=O)NC(C)C)C(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid?
The InChIKey is JCTXAIMQTZETBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-4-10(14(19)17-8(2)3)13(18)12-7-9(16)5-6-11(12)15(20)21/h5-8,10H,4H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid?
4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid has a molecular weight of 356.22 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid is sourced from PubChem (CID 170987049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).