methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate

C12H23NO3 — CID 71853360

IUPACmethyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)NC(C)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-8(7-10(14)16-6)11(15)13-9(2)12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)
InChIKeyGELWZQVKCBYMRP-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds4

About methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate

methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate (PubChem CID 71853360) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate
PubChem CID71853360
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)NC(C)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-8(7-10(14)16-6)11(15)13-9(2)12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)
InChIKeyGELWZQVKCBYMRP-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate (CID 71853360) is methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate is COC(=O)CC(C)C(=O)NC(C)C(C)(C)C.
What is the InChIKey of methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate?
The InChIKey is GELWZQVKCBYMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8(7-10(14)16-6)11(15)13-9(2)12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15).
What are the key properties of methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate?
methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethylbutan-2-ylamino)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 71853360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).