4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid

C10H19N3O5S — CID 70945570

IUPAC4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)CCC(N)C(=O)O)CC1
InChIInChI=1S/C10H19N3O5S/c1-8(14)12-3-5-13(6-4-12)19(17,18)7-2-9(11)10(15)16/h9H,2-7,11H2,1H3,(H,15,16)
InChIKeyVAQRFBJQCFGFNU-UHFFFAOYSA-N
MW293.34 g/mol
LogP-1.72
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid

4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid (PubChem CID 70945570) has the molecular formula C10H19N3O5S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid
PubChem CID70945570
Molecular FormulaC10H19N3O5S
Molecular Weight293.34 g/mol
Exact Mass293.10
IUPAC Name4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)CCC(N)C(=O)O)CC1
InChIInChI=1S/C10H19N3O5S/c1-8(14)12-3-5-13(6-4-12)19(17,18)7-2-9(11)10(15)16/h9H,2-7,11H2,1H3,(H,15,16)
InChIKeyVAQRFBJQCFGFNU-UHFFFAOYSA-N
XLogP-1.72
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid
CID 66870857
(2S)-3-amino-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid
CID 66870858
3-Amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid
CID 66870859
(2S)-4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid
CID 67154291
(2S)-2-amino-4-piperazin-1-ylsulfonylbutanoic acid
CID 67154316
(2S)-2-amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid
CID 67154384
(2S)-2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 67154418
(2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid
CID 67154917
2-Amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 70945425
(2R)-2-amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
CID 70945748
2-Amino-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
CID 70945750
2-Amino-4-(4-methylpiperazin-1-yl)sulfonylbutanoic acid
CID 70945805

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid (CID 70945570) is 4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid is CC(=O)N1CCN(S(=O)(=O)CCC(N)C(=O)O)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid?
The InChIKey is VAQRFBJQCFGFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O5S/c1-8(14)12-3-5-13(6-4-12)19(17,18)7-2-9(11)10(15)16/h9H,2-7,11H2,1H3,(H,15,16).
What are the key properties of 4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid?
4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid has a molecular weight of 293.34 g/mol, XLogP of -1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)sulfonyl-2-aminobutanoic acid is sourced from PubChem (CID 70945570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).