4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid

C15H21NO4 — CID 82322512

IUPAC4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(CC(=O)O)NCC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)9-16-13(8-14(17)18)15(19)11-4-6-12(20-3)7-5-11/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyPWPNQBIWKABMFS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.97
Rot. Bonds8

About 4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid

4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid (PubChem CID 82322512) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
PubChem CID82322512
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(CC(=O)O)NCC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)9-16-13(8-14(17)18)15(19)11-4-6-12(20-3)7-5-11/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyPWPNQBIWKABMFS-UHFFFAOYSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82349839
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 82322525
2-(ethylamino)-1-(4-methoxyphenyl)-3-methylbutan-1-one
CID 112512226
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
1-(4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94258475
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
2-(2-methylpropylamino)-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 82100873
(3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide
CID 101399645
4-(2,5-dimethoxyphenyl)-3-(2-methylpropylamino)butanoic acid
CID 82350796

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid (CID 82322512) is 4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid is COc1ccc(C(=O)C(CC(=O)O)NCC(C)C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid?
The InChIKey is PWPNQBIWKABMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)9-16-13(8-14(17)18)15(19)11-4-6-12(20-3)7-5-11/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid?
4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).