2-(2-methylbutanoylamino)ethyl 2-methylbutanoate

C12H23NO3 — CID 89262930

IUPAC2-(2-methylbutanoylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)NCCOC(=O)C(C)CC
InChIInChI=1S/C12H23NO3/c1-5-9(3)11(14)13-7-8-16-12(15)10(4)6-2/h9-10H,5-8H2,1-4H3,(H,13,14)
InChIKeyDVBOGLCVVBOZTP-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds7

About 2-(2-methylbutanoylamino)ethyl 2-methylbutanoate

2-(2-methylbutanoylamino)ethyl 2-methylbutanoate (PubChem CID 89262930) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-(2-methylbutanoylamino)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(2-methylbutanoylamino)ethyl 2-methylbutanoate
PubChem CID89262930
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-(2-methylbutanoylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)NCCOC(=O)C(C)CC
InChIInChI=1S/C12H23NO3/c1-5-9(3)11(14)13-7-8-16-12(15)10(4)6-2/h9-10H,5-8H2,1-4H3,(H,13,14)
InChIKeyDVBOGLCVVBOZTP-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoylamino)ethyl 2-methylbutanoate?
The IUPAC name of 2-(2-methylbutanoylamino)ethyl 2-methylbutanoate (CID 89262930) is 2-(2-methylbutanoylamino)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(2-methylbutanoylamino)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(2-methylbutanoylamino)ethyl 2-methylbutanoate is CCC(C)C(=O)NCCOC(=O)C(C)CC.
What is the InChIKey of 2-(2-methylbutanoylamino)ethyl 2-methylbutanoate?
The InChIKey is DVBOGLCVVBOZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-9(3)11(14)13-7-8-16-12(15)10(4)6-2/h9-10H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 2-(2-methylbutanoylamino)ethyl 2-methylbutanoate?
2-(2-methylbutanoylamino)ethyl 2-methylbutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoylamino)ethyl 2-methylbutanoate is sourced from PubChem (CID 89262930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).