4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid

C16H23NO4 — CID 82349839

IUPAC4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(CC(=O)O)NCC(C)C)c(C)c1
InChIInChI=1S/C16H23NO4/c1-10(2)9-17-14(8-15(18)19)16(20)13-6-5-12(21-4)7-11(13)3/h5-7,10,14,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyQIMUEBYQALITBS-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.28
Rot. Bonds8

About 4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid

4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid (PubChem CID 82349839) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
PubChem CID82349839
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(CC(=O)O)NCC(C)C)c(C)c1
InChIInChI=1S/C16H23NO4/c1-10(2)9-17-14(8-15(18)19)16(20)13-6-5-12(21-4)7-11(13)3/h5-7,10,14,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyQIMUEBYQALITBS-UHFFFAOYSA-N
XLogP2.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82322512
methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate
CID 82349748
1-(4-methoxy-2-methylphenyl)-2-methyl-3-(methylamino)propan-1-one
CID 116586918
1-(4-methoxy-2-methylphenyl)-2-methylbutan-1-one
CID 65313346
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 116573984
2-amino-1-(4-methoxy-2-methylphenyl)-4-methylpentan-1-one
CID 116553575
2-cyclopropyl-1-(4-methoxy-2-methylphenyl)propan-1-one
CID 114965532
2-amino-1-(4-methoxy-2-methylphenyl)-3-methylpentan-1-one
CID 116552805
4-(2,5-dimethoxyphenyl)-3-(2-methylpropylamino)butanoic acid
CID 82350796
4-methoxy-2-[(4-methoxy-2-methylbenzoyl)amino]butanoic acid
CID 120703108
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid (CID 82349839) is 4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid is COc1ccc(C(=O)C(CC(=O)O)NCC(C)C)c(C)c1.
What is the InChIKey of 4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid?
The InChIKey is QIMUEBYQALITBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(2)9-17-14(8-15(18)19)16(20)13-6-5-12(21-4)7-11(13)3/h5-7,10,14,17H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid?
4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82349839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).