2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid

C11H20N2O4S — CID 43521273

IUPAC2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid
SMILESCOCCSCC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C11H20N2O4S/c1-17-6-7-18-9-10(14)13-4-2-12(3-5-13)8-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyQMZPSWGIHZUZHP-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.41
Rot. Bonds7

About 2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid

2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid (PubChem CID 43521273) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid
PubChem CID43521273
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid
SMILESCOCCSCC(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C11H20N2O4S/c1-17-6-7-18-9-10(14)13-4-2-12(3-5-13)8-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyQMZPSWGIHZUZHP-UHFFFAOYSA-N
XLogP-0.41
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid (CID 43521273) is 2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid is COCCSCC(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid?
The InChIKey is QMZPSWGIHZUZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-17-6-7-18-9-10(14)13-4-2-12(3-5-13)8-11(15)16/h2-9H2,1H3,(H,15,16).
What are the key properties of 2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid?
2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid has a molecular weight of 276.36 g/mol, XLogP of -0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methoxyethylsulfanyl)acetyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).