3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid

C15H27N3O3 — CID 43522416

IUPAC3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid
SMILESC=C(C)CN(CC)C(=O)CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C15H27N3O3/c1-4-18(11-13(2)3)14(19)12-17-9-7-16(8-10-17)6-5-15(20)21/h2,4-12H2,1,3H3,(H,20,21)
InChIKeyPWOOEXXYSVAPFJ-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.50
Rot. Bonds8

About 3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid

3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid (PubChem CID 43522416) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid
PubChem CID43522416
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid
SMILESC=C(C)CN(CC)C(=O)CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C15H27N3O3/c1-4-18(11-13(2)3)14(19)12-17-9-7-16(8-10-17)6-5-15(20)21/h2,4-12H2,1,3H3,(H,20,21)
InChIKeyPWOOEXXYSVAPFJ-UHFFFAOYSA-N
XLogP0.50
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid (CID 43522416) is 3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid is C=C(C)CN(CC)C(=O)CN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid?
The InChIKey is PWOOEXXYSVAPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-4-18(11-13(2)3)14(19)12-17-9-7-16(8-10-17)6-5-15(20)21/h2,4-12H2,1,3H3,(H,20,21).
What are the key properties of 3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid?
3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid has a molecular weight of 297.40 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).