2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid

C13H16ClNO4 — CID 43469356

IUPAC2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-2-10(13(17)18)15-12(16)7-8-19-11-6-4-3-5-9(11)14/h3-6,10H,2,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOABSSYXXUJFQLA-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.09
Rot. Bonds7

About 2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid

2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid (PubChem CID 43469356) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid
PubChem CID43469356
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-2-10(13(17)18)15-12(16)7-8-19-11-6-4-3-5-9(11)14/h3-6,10H,2,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOABSSYXXUJFQLA-UHFFFAOYSA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid
CID 119223409
(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822558
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996
3-(4-acetyloxyphenyl)-2-[3-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 108802284
3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676014
(2R)-2-[3-(2-chlorophenoxy)propanoylamino]-3-phenylpropanamide
CID 95158067
methyl 2-[3-(2-chlorophenoxy)propanoylamino]propanoate
CID 60753235
2-[[2-(2-chlorophenoxy)acetyl]amino]pentanoic acid
CID 43630726
3-(2-chlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 108789414
3-(2-chlorophenoxy)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]propanamide
CID 108789416
3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798898
3-(2-chlorophenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)propanamide
CID 103940851

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid?
The IUPAC name of 2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid (CID 43469356) is 2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid is CCC(NC(=O)CCOc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid?
The InChIKey is OABSSYXXUJFQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-2-10(13(17)18)15-12(16)7-8-19-11-6-4-3-5-9(11)14/h3-6,10H,2,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid?
2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 43469356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).