3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid

C12H13Cl2NO4 — CID 43360889

IUPAC3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO4/c1-7(4-12(17)18)15-11(16)6-19-8-2-3-9(13)10(14)5-8/h2-3,5,7H,4,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyWNNHHXNQEDTLQV-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.35
Rot. Bonds6

About 3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid

3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid (PubChem CID 43360889) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is 3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid
PubChem CID43360889
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO4/c1-7(4-12(17)18)15-11(16)6-19-8-2-3-9(13)10(14)5-8/h2-3,5,7H,4,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyWNNHHXNQEDTLQV-UHFFFAOYSA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-butan-2-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 95168672
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839
methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate
CID 43423967
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylacetamide
CID 84602074
2-[4-(aminomethyl)-3-chlorophenoxy]-N-butan-2-ylacetamide
CID 102723806
2-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]phenyl]-N-propan-2-ylacetamide
CID 39683774
4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81064443
N-(2-chloroprop-2-enyl)-2-(3,4-dichlorophenoxy)acetamide
CID 115636790
3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid
CID 60831758
2-[4-(aminomethyl)-3-chlorophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 102723824
bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)
CID 139053943
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid
CID 79813732

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid (CID 43360889) is 3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid?
The InChIKey is WNNHHXNQEDTLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-7(4-12(17)18)15-11(16)6-19-8-2-3-9(13)10(14)5-8/h2-3,5,7H,4,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid?
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid has a molecular weight of 306.15 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 43360889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).