2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid

C16H22BrNO5 — CID 120688623

IUPAC2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NC(=O)CCCCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H22BrNO5/c1-16(11-22-2,15(20)21)18-14(19)5-3-4-10-23-13-8-6-12(17)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBDMZJYHHIVMZGB-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.60
Rot. Bonds10

About 2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid

2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid (PubChem CID 120688623) has the molecular formula C16H22BrNO5 and a molecular weight of 388.26 g/mol. Its IUPAC name is 2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid
PubChem CID120688623
Molecular FormulaC16H22BrNO5
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NC(=O)CCCCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H22BrNO5/c1-16(11-22-2,15(20)21)18-14(19)5-3-4-10-23-13-8-6-12(17)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBDMZJYHHIVMZGB-UHFFFAOYSA-N
XLogP2.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid
CID 79789268
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
4-(4-bromophenoxy)-N-[3-(hydroxymethyl)pentan-3-yl]butanamide
CID 62520654
2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid
CID 60710409
3-(4-bromophenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)propanamide
CID 64558336
(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
CID 120694246
3-methoxy-2-methyl-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 120613692
4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid
CID 101425925
6-[4-(4-bromophenyl)phenoxy]hexan-2-one
CID 62033076
3-methoxy-2-methyl-2-[[2-(4-pyridin-2-yloxyphenoxy)acetyl]amino]propanoic acid
CID 120531785
2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid
CID 120531841

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid (CID 120688623) is 2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid is COCC(C)(NC(=O)CCCCOc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid?
The InChIKey is BDMZJYHHIVMZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO5/c1-16(11-22-2,15(20)21)18-14(19)5-3-4-10-23-13-8-6-12(17)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid?
2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid has a molecular weight of 388.26 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 120688623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).