3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid

C14H18BrNO4 — CID 119250044

IUPAC3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
SMILESCC(Oc1cccc(Br)c1)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-9(20-11-6-4-5-10(15)7-11)12(17)16-8-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNQLOHIQCSPMRAY-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.44
Rot. Bonds6

About 3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid

3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid (PubChem CID 119250044) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
PubChem CID119250044
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
SMILESCC(Oc1cccc(Br)c1)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-9(20-11-6-4-5-10(15)7-11)12(17)16-8-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNQLOHIQCSPMRAY-UHFFFAOYSA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methoxyphenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 81368174
3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 119249555
2-(3-bromophenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 45147934
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
N-(2-amino-2-methylpropyl)-2-phenoxypropanamide;hydrochloride
CID 119630231
2-(3-bromophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 84584773
2-(3-bromophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 45147940
N-(2-amino-2-methylpropyl)-2-(3-methylphenoxy)propanamide
CID 119625770
(2R)-2-(3-bromophenoxy)-N-(2,6-diethylphenyl)propanamide
CID 1177372
N-(2,2-diphenylpropyl)-2-(3-methylphenoxy)propanamide
CID 18272008
2-(3-bromophenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 51161488
N-(2-amino-2-methylpropyl)-2-(3-chlorophenoxy)propanamide
CID 81483033

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid (CID 119250044) is 3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid is CC(Oc1cccc(Br)c1)C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is NQLOHIQCSPMRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-9(20-11-6-4-5-10(15)7-11)12(17)16-8-14(2,3)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid?
3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119250044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).