methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate

C15H20N2O4 — CID 17189183

IUPACmethyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C15H20N2O4/c1-10(2)15(20)17-12-6-4-5-11(9-12)16-13(18)7-8-14(19)21-3/h4-6,9-10H,7-8H2,1-3H3,(H,16,18)(H,17,20)
InChIKeyFYQDMDNNPLXSHI-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.17
Rot. Bonds6

About methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate

methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate (PubChem CID 17189183) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate
PubChem CID17189183
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namemethyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C15H20N2O4/c1-10(2)15(20)17-12-6-4-5-11(9-12)16-13(18)7-8-14(19)21-3/h4-6,9-10H,7-8H2,1-3H3,(H,16,18)(H,17,20)
InChIKeyFYQDMDNNPLXSHI-UHFFFAOYSA-N
XLogP2.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis[3-(2-methylpropanoylamino)phenyl]decanediamide
CID 17189285
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
CID 17079568
5-amino-N-[3-(2-methylpropanoylamino)phenyl]hexanamide
CID 82850255
methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
CID 108797566
3,3-dimethyl-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 39130919
N-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 87016346
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569
2-ethyl-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 21430939
N-[3-[[2-(2-methoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54817318
N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
CID 43699994
N-[3-[[2-(3,5-dimethylanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54813263

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate (CID 17189183) is methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc(NC(=O)C(C)C)c1.
What is the InChIKey of methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate?
The InChIKey is FYQDMDNNPLXSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(2)15(20)17-12-6-4-5-11(9-12)16-13(18)7-8-14(19)21-3/h4-6,9-10H,7-8H2,1-3H3,(H,16,18)(H,17,20).
What are the key properties of methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate?
methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate has a molecular weight of 292.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate is sourced from PubChem (CID 17189183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).