methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate

C13H17NO4 — CID 82348273

IUPACmethyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)CC(N)C(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C13H17NO4/c1-8-6-9(4-5-11(8)17-2)13(16)10(14)7-12(15)18-3/h4-6,10H,7,14H2,1-3H3
InChIKeyIASSAKHOCTUVRL-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.08
Rot. Bonds5

About methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate

methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate (PubChem CID 82348273) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
PubChem CID82348273
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)CC(N)C(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C13H17NO4/c1-8-6-9(4-5-11(8)17-2)13(16)10(14)7-12(15)18-3/h4-6,10H,7,14H2,1-3H3
InChIKeyIASSAKHOCTUVRL-UHFFFAOYSA-N
XLogP1.08
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-methoxy-3-methylphenyl)-4-oxo-3-(propan-2-ylamino)butanoate
CID 82348268
methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
CID 82349249
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
CID 82348774
methyl 3-(4-methoxy-3-methylphenyl)-4-methylpentanoate
CID 112508803
3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 82322506
3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 103309388
2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one
CID 82254707
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-(4-methoxy-3-methylphenyl)propan-1-one
CID 82100699
2-hydroxy-1-(4-methoxy-3-methylphenyl)-2-phenylethanone
CID 129094735
2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one
CID 116567299
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate (CID 82348273) is methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate is COC(=O)CC(N)C(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
The InChIKey is IASSAKHOCTUVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-6-9(4-5-11(8)17-2)13(16)10(14)7-12(15)18-3/h4-6,10H,7,14H2,1-3H3.
What are the key properties of methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate has a molecular weight of 251.28 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 82348273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).