2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid

C10H20N2O5S — CID 63074930

IUPAC2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCCOC(CN1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C10H20N2O5S/c1-3-17-9(10(13)14)8-11-4-6-12(7-5-11)18(2,15)16/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyPIKWFAABNNZVBV-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.95
Rot. Bonds6

About 2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid

2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 63074930) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID63074930
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCCOC(CN1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C10H20N2O5S/c1-3-17-9(10(13)14)8-11-4-6-12(7-5-11)18(2,15)16/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyPIKWFAABNNZVBV-UHFFFAOYSA-N
XLogP-0.95
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-3-piperidin-1-ylpropanoic acid
CID 63068223
(2R)-2-ethoxy-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 94666820
2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 62992791
2-ethoxy-3-(1,4-oxazepan-4-yl)propanoic acid
CID 63073024
3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid
CID 80996747
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethoxypropanoic acid
CID 79924761
2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 64582929
2-ethoxy-3-(4-ethyl-3-methylpiperazin-1-yl)propanoic acid
CID 63620539
2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 63067892
1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine
CID 174658352
1-methylsulfonyl-4-(2-propan-2-yloxyethyl)piperazine
CID 59596479
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-ethoxypropanoic acid
CID 82751983

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid (CID 63074930) is 2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid is CCOC(CN1CCN(S(C)(=O)=O)CC1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is PIKWFAABNNZVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-3-17-9(10(13)14)8-11-4-6-12(7-5-11)18(2,15)16/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 280.35 g/mol, XLogP of -0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 63074930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).