4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid

C13H15Cl2NO4 — CID 119170699

IUPAC4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid
SMILESCC(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H15Cl2NO4/c1-8(13(19)16-4-2-3-12(17)18)20-11-6-9(14)5-10(15)7-11/h5-8H,2-4H2,1H3,(H,16,19)(H,17,18)
InChIKeyNYWYGZAIMCSMDY-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.74
Rot. Bonds7

About 4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid

4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid (PubChem CID 119170699) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is 4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid
PubChem CID119170699
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Name4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid
SMILESCC(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H15Cl2NO4/c1-8(13(19)16-4-2-3-12(17)18)20-11-6-9(14)5-10(15)7-11/h5-8H,2-4H2,1H3,(H,16,19)(H,17,18)
InChIKeyNYWYGZAIMCSMDY-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dichlorophenoxy)-N-[3-(methylamino)propyl]propanamide
CID 119433605
N-(2-aminoethyl)-2-(3,5-dichlorophenoxy)propanamide
CID 119385080
6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
CID 43238400
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301
N-(2-aminoethyl)-2-(3,5-dichlorophenoxy)propanamide;hydrochloride
CID 119385079
5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid
CID 119235299
3-[2-(3,5-dichlorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 119249555
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
(2S)-2-(3,5-dichlorophenoxy)-N-methoxypropanamide
CID 95293041
5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 82012987
3-(2-phenoxypropanoylamino)propanoic acid
CID 43092387

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid?
The IUPAC name of 4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid (CID 119170699) is 4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid?
The canonical SMILES for 4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid is CC(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid?
The InChIKey is NYWYGZAIMCSMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c1-8(13(19)16-4-2-3-12(17)18)20-11-6-9(14)5-10(15)7-11/h5-8H,2-4H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid?
4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid has a molecular weight of 320.17 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 119170699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).