2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid

C13H15ClFNO5 — CID 120702011

IUPAC2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)COc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H15ClFNO5/c1-20-5-4-11(13(18)19)16-12(17)7-21-8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyGZSOIQQQSLRFIH-UHFFFAOYSA-N
MW319.72 g/mol
LogP1.46
Rot. Bonds8

About 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid

2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid (PubChem CID 120702011) has the molecular formula C13H15ClFNO5 and a molecular weight of 319.72 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
PubChem CID120702011
Molecular FormulaC13H15ClFNO5
Molecular Weight319.72 g/mol
Exact Mass319.06
IUPAC Name2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)COc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H15ClFNO5/c1-20-5-4-11(13(18)19)16-12(17)7-21-8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyGZSOIQQQSLRFIH-UHFFFAOYSA-N
XLogP1.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62480729
(2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 119364207
2-[[2-(3-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62478241
methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9229576
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide
CID 47155227
2-(3-chloro-4-fluorophenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 7751282
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
(2S)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-N-ethylpropanamide
CID 9229551
2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid
CID 65443573
methyl 2-(3-chloro-4-fluorophenoxy)acetate
CID 43235932
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-phenylacetamide
CID 56811334

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid (CID 120702011) is 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)COc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid?
The InChIKey is GZSOIQQQSLRFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO5/c1-20-5-4-11(13(18)19)16-12(17)7-21-8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid?
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid has a molecular weight of 319.72 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).