2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid

C15H20BrNO4 — CID 79789268

IUPAC2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-3-15(2,14(19)20)17-13(18)5-4-10-21-12-8-6-11(16)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVIIWDXLXMASSAR-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.98
Rot. Bonds8

About 2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid

2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid (PubChem CID 79789268) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid
PubChem CID79789268
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-3-15(2,14(19)20)17-13(18)5-4-10-21-12-8-6-11(16)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVIIWDXLXMASSAR-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid
CID 120688623
2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid
CID 60710409
4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide
CID 62520654
3-(4-bromophenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)propanamide
CID 64558336
N-(1-amino-2,3-dimethylbutan-2-yl)-5-(4-bromophenoxy)pentanamide
CID 119605778
N-[3-(aminomethyl)pentan-3-yl]-5-(4-bromophenoxy)pentanamide;hydrochloride
CID 119568938
N-(2-methylbutan-2-yl)-4-phenoxybutanamide
CID 17372829
2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]butanoic acid
CID 119199653
4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide
CID 83030063
2-[3-(4-fluorophenoxy)propanoylamino]-2-methylpentanoic acid
CID 43618706
4-(4-bromophenoxy)-N-[(2R)-2-phenylpropyl]butanamide
CID 9302251
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid (CID 79789268) is 2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)CCCOc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid?
The InChIKey is VIIWDXLXMASSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-3-15(2,14(19)20)17-13(18)5-4-10-21-12-8-6-11(16)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid?
2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid has a molecular weight of 358.23 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79789268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).