2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid

C15H20N2O3S — CID 4796008

IUPAC2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)N1CCN(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-12(15(19)20)21-11-14(18)17-9-7-16(8-10-17)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,19,20)
InChIKeyZLCQZEVFZFLZAM-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.54
Rot. Bonds5

About 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid

2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid (PubChem CID 4796008) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid
PubChem CID4796008
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)N1CCN(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-12(15(19)20)21-11-14(18)17-9-7-16(8-10-17)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,19,20)
InChIKeyZLCQZEVFZFLZAM-UHFFFAOYSA-N
XLogP1.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid (CID 4796008) is 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid is CC(SCC(=O)N1CCN(c2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid?
The InChIKey is ZLCQZEVFZFLZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12(15(19)20)21-11-14(18)17-9-7-16(8-10-17)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,19,20).
What are the key properties of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid?
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 4796008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).