3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid

C13H17NO4 — CID 115163267

IUPAC3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid
SMILESCOc1cc(C)c(NC(=O)CC(=O)O)c(C)c1C
InChIInChI=1S/C13H17NO4/c1-7-5-10(18-4)8(2)9(3)13(7)14-11(15)6-12(16)17/h5H,6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyARWROWOMWXYLPO-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.03
Rot. Bonds4

About 3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid

3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid (PubChem CID 115163267) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid
PubChem CID115163267
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid
SMILESCOc1cc(C)c(NC(=O)CC(=O)O)c(C)c1C
InChIInChI=1S/C13H17NO4/c1-7-5-10(18-4)8(2)9(3)13(7)14-11(15)6-12(16)17/h5H,6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyARWROWOMWXYLPO-UHFFFAOYSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.03
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

2-hydroxy-N-(4-methoxy-2,3,6-trimethylphenyl)propanamide
CID 115140443
3-amino-N-(4-methoxy-2,3,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 115161356
4-[(4-methoxy-2,3,6-trimethylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122093496
N'-(4-methoxy-2,3,6-trimethylphenyl)methanediamine
CID 115225481
(4-methoxy-2,3,6-trimethylanilino)methanethiol
CID 115227686
N-(3-bromo-4-methoxy-2,6-dimethylphenyl)acetamide
CID 155615406
2-(2,4-dimethoxy-3,6-dimethylphenyl)acetic acid
CID 84689068
N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 155118629
N-(2-methoxy-3,4,6-trimethylphenyl)-4-oxopentanamide
CID 115176749
2-(4-methoxy-2,3,6-trimethylanilino)-2-methylpropan-1-ol
CID 115133196
methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552645
4-(4-methoxy-2,3,6-trimethylanilino)butan-1-ol
CID 115217429

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid (CID 115163267) is 3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid is COc1cc(C)c(NC(=O)CC(=O)O)c(C)c1C.
What is the InChIKey of 3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid?
The InChIKey is ARWROWOMWXYLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-5-10(18-4)8(2)9(3)13(7)14-11(15)6-12(16)17/h5H,6H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid?
3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 115163267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).