4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid

C11H21N3O5S — CID 43473638

IUPAC4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid
SMILESCS(=O)(=O)N1CCN(C(=O)CNCCCC(=O)O)CC1
InChIInChI=1S/C11H21N3O5S/c1-20(18,19)14-7-5-13(6-8-14)10(15)9-12-4-2-3-11(16)17/h12H,2-9H2,1H3,(H,16,17)
InChIKeySCRZNZPAKFWMCV-UHFFFAOYSA-N
MW307.37 g/mol
LogP-1.46
Rot. Bonds7

About 4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid

4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid (PubChem CID 43473638) has the molecular formula C11H21N3O5S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid
PubChem CID43473638
Molecular FormulaC11H21N3O5S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC Name4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid
SMILESCS(=O)(=O)N1CCN(C(=O)CNCCCC(=O)O)CC1
InChIInChI=1S/C11H21N3O5S/c1-20(18,19)14-7-5-13(6-8-14)10(15)9-12-4-2-3-11(16)17/h12H,2-9H2,1H3,(H,16,17)
InChIKeySCRZNZPAKFWMCV-UHFFFAOYSA-N
XLogP-1.46
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
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 4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid (CID 43473638) is 4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid is CS(=O)(=O)N1CCN(C(=O)CNCCCC(=O)O)CC1.
What is the InChIKey of 4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid?
The InChIKey is SCRZNZPAKFWMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O5S/c1-20(18,19)14-7-5-13(6-8-14)10(15)9-12-4-2-3-11(16)17/h12H,2-9H2,1H3,(H,16,17).
What are the key properties of 4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid?
4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid has a molecular weight of 307.37 g/mol, XLogP of -1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).