3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid

C13H26N2O4S — CID 106727406

IUPAC3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid
SMILESCC(C)(C)S(=O)(=O)CCN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H26N2O4S/c1-13(2,3)20(18,19)11-10-15-8-6-14(7-9-15)5-4-12(16)17/h4-11H2,1-3H3,(H,16,17)
InChIKeyRLWCWPBPRPUNQR-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.29
Rot. Bonds6

About 3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid

3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid (PubChem CID 106727406) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid
PubChem CID106727406
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid
SMILESCC(C)(C)S(=O)(=O)CCN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H26N2O4S/c1-13(2,3)20(18,19)11-10-15-8-6-14(7-9-15)5-4-12(16)17/h4-11H2,1-3H3,(H,16,17)
InChIKeyRLWCWPBPRPUNQR-UHFFFAOYSA-N
XLogP0.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol
CID 22071895
1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid
CID 106727522
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
1-(2-tert-butylsulfonylethyl)pyrrolidine-3,4-diol
CID 106729248
3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
CID 82892158
3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid
CID 106727487
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide
CID 106724864
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454
3-[4-(cyclopropylsulfamoyl)piperazin-1-yl]propanoic acid
CID 114533580
2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 154623594
3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
CID 61160075

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid (CID 106727406) is 3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid is CC(C)(C)S(=O)(=O)CCN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid?
The InChIKey is RLWCWPBPRPUNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-13(2,3)20(18,19)11-10-15-8-6-14(7-9-15)5-4-12(16)17/h4-11H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid?
3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid has a molecular weight of 306.43 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 106727406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).