3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid

C10H19N3O5S — CID 55136017

IUPAC3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H19N3O5S/c1-8(7-9(14)15)11-10(16)12-3-5-13(6-4-12)19(2,17)18/h8H,3-7H2,1-2H3,(H,11,16)(H,14,15)
InChIKeyNEKSHUWOGDIMFG-UHFFFAOYSA-N
MW293.35 g/mol
LogP-0.86
Rot. Bonds4

About 3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid

3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid (PubChem CID 55136017) has the molecular formula C10H19N3O5S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
PubChem CID55136017
Molecular FormulaC10H19N3O5S
Molecular Weight293.35 g/mol
Exact Mass293.10
IUPAC Name3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H19N3O5S/c1-8(7-9(14)15)11-10(16)12-3-5-13(6-4-12)19(2,17)18/h8H,3-7H2,1-2H3,(H,11,16)(H,14,15)
InChIKeyNEKSHUWOGDIMFG-UHFFFAOYSA-N
XLogP-0.86
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid (CID 55136017) is 3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The InChIKey is NEKSHUWOGDIMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O5S/c1-8(7-9(14)15)11-10(16)12-3-5-13(6-4-12)19(2,17)18/h8H,3-7H2,1-2H3,(H,11,16)(H,14,15).
What are the key properties of 3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid has a molecular weight of 293.35 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 55136017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).