3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid

C11H19N3O4 — CID 55049774

IUPAC3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid
SMILESCCNC(=O)CN1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C11H19N3O4/c1-2-12-9(15)8-13-3-5-14(6-4-13)10(16)7-11(17)18/h2-8H2,1H3,(H,12,15)(H,17,18)
InChIKeyGVUCDDCSMOZTHX-UHFFFAOYSA-N
MW257.29 g/mol
LogP-1.26
Rot. Bonds5

About 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid

3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 55049774) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid
PubChem CID55049774
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid
SMILESCCNC(=O)CN1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C11H19N3O4/c1-2-12-9(15)8-13-3-5-14(6-4-13)10(16)7-11(17)18/h2-8H2,1H3,(H,12,15)(H,17,18)
InChIKeyGVUCDDCSMOZTHX-UHFFFAOYSA-N
XLogP-1.26
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid (CID 55049774) is 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid is CCNC(=O)CN1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is GVUCDDCSMOZTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-2-12-9(15)8-13-3-5-14(6-4-13)10(16)7-11(17)18/h2-8H2,1H3,(H,12,15)(H,17,18).
What are the key properties of 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid?
3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 257.29 g/mol, XLogP of -1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 55049774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).