3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid

C12H13Cl2NO4 — CID 95534698

IUPAC3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid
SMILESCOCC(=O)N(CCC(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO4/c1-19-7-11(16)15(5-4-12(17)18)10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyRHEGFLSHAGRKCB-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.45
Rot. Bonds6

About 3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid

3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid (PubChem CID 95534698) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is 3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid
PubChem CID95534698
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid
SMILESCOCC(=O)N(CCC(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO4/c1-19-7-11(16)15(5-4-12(17)18)10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyRHEGFLSHAGRKCB-UHFFFAOYSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluoro-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321758
3-(4-ethyl-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321773
3-(3-acetamido-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321782
2-amino-N-(2,4-dichlorophenyl)-N-ethylacetamide
CID 28794920
3-(N-acetyl-2,4-dichloroanilino)-N-butan-2-ylpropanamide
CID 113133839
3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid
CID 82321223
3-(N-acetyl-2,4-dichloroanilino)-N-(2-methoxy-5-methylphenyl)propanamide
CID 113133925
3-(N-butanoyl-2,3-dichloroanilino)propanoic acid
CID 82320766
3-(N-acetyl-2,4-dichloroanilino)-N-pentylpropanamide
CID 113133885
N-(2,4-dichlorophenyl)-2-methoxyacetamide
CID 885676
3-amino-N-(2,4-dichlorophenyl)-N-methylpropanamide
CID 28795222
3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid
CID 20848120

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid?
The IUPAC name of 3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid (CID 95534698) is 3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid.
What is the SMILES notation for 3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid?
The canonical SMILES for 3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid is COCC(=O)N(CCC(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid?
The InChIKey is RHEGFLSHAGRKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-19-7-11(16)15(5-4-12(17)18)10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid?
3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid has a molecular weight of 306.15 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid is sourced from PubChem (CID 95534698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).