4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid

C13H16BrNO3 — CID 114285440

IUPAC4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-13(2,12(17)18)7-8-15-11(16)9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFQUCQZZNVSRMNV-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.68
Rot. Bonds5

About 4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid

4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid (PubChem CID 114285440) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
PubChem CID114285440
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-13(2,12(17)18)7-8-15-11(16)9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFQUCQZZNVSRMNV-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285495
4-bromo-N-pentylbenzamide
CID 4167913
4-(3,3-dimethylbutylcarbamoyl)benzoic acid
CID 113227854
4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109471818
4-bromo-N-hexadecylbenzamide
CID 54791037
3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66174010
N-(2-amino-2-methylpropyl)-4-bromobenzamide
CID 81482664
4-bromo-N-(3-methylsulfanylpropyl)benzamide
CID 63959814
4-bromo-N-(5-bromo-2,2-dimethylpentyl)benzamide
CID 114149699
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695
4-bromo-N-[(dimethylamino)methyl]benzamide
CID 86084577
4-bromo-N-[2-(propylamino)ethyl]benzamide
CID 62658628

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid (CID 114285440) is 4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid is CC(C)(CCNC(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid?
The InChIKey is FQUCQZZNVSRMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(2,12(17)18)7-8-15-11(16)9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid?
4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 114285440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).