benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate

C14H19NO3 — CID 57270679

IUPACbenzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate
SMILESCCC(C)(CC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-14(2,9-12(15)16)13(17)18-10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H2,15,16)
InChIKeyXUPIFRBSHPHQNW-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.02
Rot. Bonds6

About benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate

benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate (PubChem CID 57270679) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate
PubChem CID57270679
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate
SMILESCCC(C)(CC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-14(2,9-12(15)16)13(17)18-10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H2,15,16)
InChIKeyXUPIFRBSHPHQNW-UHFFFAOYSA-N
XLogP2.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate?
The IUPAC name of benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate (CID 57270679) is benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate.
What is the SMILES notation for benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate?
The canonical SMILES for benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate is CCC(C)(CC(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate?
The InChIKey is XUPIFRBSHPHQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-14(2,9-12(15)16)13(17)18-10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H2,15,16).
What are the key properties of benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate?
benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate has a molecular weight of 249.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-2-ethyl-2-methyl-4-oxobutanoate is sourced from PubChem (CID 57270679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).