2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid

C11H20N2O3S — CID 125444985

IUPAC2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid
SMILESCCSC[C@H](C)N1CCN(CC(=O)O)C(=O)C1
InChIInChI=1S/C11H20N2O3S/c1-3-17-8-9(2)12-4-5-13(7-11(15)16)10(14)6-12/h9H,3-8H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyXVFIRFYKOQORPY-VIFPVBQESA-N
MW260.36 g/mol
LogP0.36
Rot. Bonds6

About 2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid

2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 125444985) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID125444985
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid
SMILESCCSC[C@H](C)N1CCN(CC(=O)O)C(=O)C1
InChIInChI=1S/C11H20N2O3S/c1-3-17-8-9(2)12-4-5-13(7-11(15)16)10(14)6-12/h9H,3-8H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyXVFIRFYKOQORPY-VIFPVBQESA-N
XLogP0.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid (CID 125444985) is 2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid is CCSC[C@H](C)N1CCN(CC(=O)O)C(=O)C1.
What is the InChIKey of 2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is XVFIRFYKOQORPY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-3-17-8-9(2)12-4-5-13(7-11(15)16)10(14)6-12/h9H,3-8H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid?
2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 260.36 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1-ethylsulfanylpropan-2-yl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 125444985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).