2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid

C12H16ClNO4 — CID 112519910

IUPAC2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid
SMILESCOc1ccc(Cl)cc1NC(C(=O)O)C(C)OC
InChIInChI=1S/C12H16ClNO4/c1-7(17-2)11(12(15)16)14-9-6-8(13)4-5-10(9)18-3/h4-7,11,14H,1-3H3,(H,15,16)
InChIKeyGYKUIMAIFWXPGS-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.25
Rot. Bonds6

About 2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid

2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid (PubChem CID 112519910) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid
PubChem CID112519910
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid
SMILESCOc1ccc(Cl)cc1NC(C(=O)O)C(C)OC
InChIInChI=1S/C12H16ClNO4/c1-7(17-2)11(12(15)16)14-9-6-8(13)4-5-10(9)18-3/h4-7,11,14H,1-3H3,(H,15,16)
InChIKeyGYKUIMAIFWXPGS-UHFFFAOYSA-N
XLogP2.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-(2-methoxyanilino)butanoic acid
CID 112518310
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
5-[1-(5-chloro-2-methoxyanilino)ethyl]furan-2-carboxylic acid
CID 103233651
5-chloro-2-methoxy-N-(5-methylhexan-2-yl)aniline
CID 43100580
(2S)-2-(2,5-dichloroanilino)-3-methylbutanoic acid
CID 54336195
(5-chloro-2-methoxyphenyl)hydrazine;oxalic acid
CID 175007834
(2S)-2-amino-N-(5-chloro-2-methoxyphenyl)propanamide;hydrochloride
CID 119262144
5-[1-(5-chloro-2-methoxyanilino)ethyl]benzene-1,3-diol
CID 107704980
(2R)-N-(5-chloro-2-methoxyphenyl)-2-methoxy-2-phenylacetamide
CID 815936
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
5-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-2-methoxyaniline
CID 43106131
2-(5-chloro-2-methoxyanilino)-N-(ethylcarbamoyl)propanamide
CID 43083882

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid?
The IUPAC name of 2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid (CID 112519910) is 2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid?
The canonical SMILES for 2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid is COc1ccc(Cl)cc1NC(C(=O)O)C(C)OC.
What is the InChIKey of 2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid?
The InChIKey is GYKUIMAIFWXPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-7(17-2)11(12(15)16)14-9-6-8(13)4-5-10(9)18-3/h4-7,11,14H,1-3H3,(H,15,16).
What are the key properties of 2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid?
2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid has a molecular weight of 273.72 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid is sourced from PubChem (CID 112519910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).