3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid

C11H12ClNO4 — CID 83550581

IUPAC3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-6(11(15)16)10(14)13-8-5-7(12)3-4-9(8)17-2/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyTVFXZWCZAZAVGP-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.01
Rot. Bonds4

About 3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid

3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 83550581) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
PubChem CID83550581
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-6(11(15)16)10(14)13-8-5-7(12)3-4-9(8)17-2/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyTVFXZWCZAZAVGP-UHFFFAOYSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(5-chloro-2-methoxyphenyl)propanamide;hydrochloride
CID 119262144
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)-3-methylbutanamide
CID 7900734
(2R)-N-(5-chloro-2-methoxyphenyl)-2-methoxy-2-phenylacetamide
CID 815936
2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 9158503
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 1222422
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61184240
1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
2-[butan-2-yl-[(5-chloro-2-methoxyphenyl)carbamoyl]amino]acetic acid
CID 61184960
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
2-(5-chloro-2-methoxyanilino)-3-methoxybutanoic acid
CID 112519910
N-(5-chloro-2-methoxyphenyl)-2-(3,5-dimethylphenoxy)propanamide
CID 17341494

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid (CID 83550581) is 3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid is COc1ccc(Cl)cc1NC(=O)C(C)C(=O)O.
What is the InChIKey of 3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is TVFXZWCZAZAVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-6(11(15)16)10(14)13-8-5-7(12)3-4-9(8)17-2/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid?
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 257.67 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 83550581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).