4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid

C12H15NO4 — CID 82322522

IUPAC4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
SMILESCNC(CC(=O)O)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H15NO4/c1-13-10(7-11(14)15)12(16)8-3-5-9(17-2)6-4-8/h3-6,10,13H,7H2,1-2H3,(H,14,15)
InChIKeyMPNHGYIWPYBHGI-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.94
Rot. Bonds6

About 4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid

4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid (PubChem CID 82322522) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
PubChem CID82322522
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
SMILESCNC(CC(=O)O)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H15NO4/c1-13-10(7-11(14)15)12(16)8-3-5-9(17-2)6-4-8/h3-6,10,13H,7H2,1-2H3,(H,14,15)
InChIKeyMPNHGYIWPYBHGI-UHFFFAOYSA-N
XLogP0.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 82322525
4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82322512
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
1-(4-methoxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 153316064
3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322375
(2S)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
CID 51371469
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
4,4-difluoro-3-(4-methoxyphenyl)butanoic acid
CID 115037588
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 112510611

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid (CID 82322522) is 4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid is CNC(CC(=O)O)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is MPNHGYIWPYBHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13-10(7-11(14)15)12(16)8-3-5-9(17-2)6-4-8/h3-6,10,13H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid?
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).