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

C11H21N3O5S — CID 81069892

IUPAC3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)N1CCN(S(C)(=O)=O)CC1)CC(=O)O
InChIInChI=1S/C11H21N3O5S/c1-9(7-10(15)16)8-12-11(17)13-3-5-14(6-4-13)20(2,18)19/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyBPIRXTOEMCECOO-UHFFFAOYSA-N
MW307.37 g/mol
LogP-0.62
Rot. Bonds5

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

3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid (PubChem CID 81069892) has the molecular formula C11H21N3O5S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
PubChem CID81069892
Molecular FormulaC11H21N3O5S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC Name3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)N1CCN(S(C)(=O)=O)CC1)CC(=O)O
InChIInChI=1S/C11H21N3O5S/c1-9(7-10(15)16)8-12-11(17)13-3-5-14(6-4-13)20(2,18)19/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyBPIRXTOEMCECOO-UHFFFAOYSA-N
XLogP-0.62
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid (CID 81069892) is 3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid is CC(CNC(=O)N1CCN(S(C)(=O)=O)CC1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The InChIKey is BPIRXTOEMCECOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O5S/c1-9(7-10(15)16)8-12-11(17)13-3-5-14(6-4-13)20(2,18)19/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16).
What are the key properties of 3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid has a molecular weight of 307.37 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 81069892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).