4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid

C13H16BrNO3 — CID 62041752

IUPAC4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-13(2,7-6-11(16)17)15-12(18)9-4-3-5-10(14)8-9/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyQSKZWZNBRWLLPY-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.82
Rot. Bonds5

About 4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid

4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 62041752) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
PubChem CID62041752
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-13(2,7-6-11(16)17)15-12(18)9-4-3-5-10(14)8-9/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyQSKZWZNBRWLLPY-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 62042184
4-[[3-(carbamoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119357561
4-methyl-4-[[3-(sulfamoylmethyl)benzoyl]amino]pentanoic acid
CID 119204515
4-[[3-[(dimethylamino)methyl]benzoyl]amino]-4-methylpentanoic acid
CID 119357228
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-bromobenzamide
CID 104579484
2-[(3-bromobenzoyl)amino]-2-methylpropanoic acid
CID 61262617
4-methyl-4-(naphthalene-2-carbonylamino)pentanoic acid
CID 62041314
4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid
CID 119357272
4-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 119204071
3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]carbamoyl]benzoic acid
CID 74241550
3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzamide
CID 113347743

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid (CID 62041752) is 4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is QSKZWZNBRWLLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(2,7-6-11(16)17)15-12(18)9-4-3-5-10(14)8-9/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid?
4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 62041752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).