2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid

C10H20N2O4S — CID 140539315

IUPAC2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid
SMILESCC(C(C)(C(=O)O)N1CCNCC1)S(C)(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-8(17(3,15)16)10(2,9(13)14)12-6-4-11-5-7-12/h8,11H,4-7H2,1-3H3,(H,13,14)
InChIKeyBIOOFMIHCLUCDA-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.83
Rot. Bonds4

About 2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid

2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid (PubChem CID 140539315) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid
PubChem CID140539315
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid
SMILESCC(C(C)(C(=O)O)N1CCNCC1)S(C)(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-8(17(3,15)16)10(2,9(13)14)12-6-4-11-5-7-12/h8,11H,4-7H2,1-3H3,(H,13,14)
InChIKeyBIOOFMIHCLUCDA-UHFFFAOYSA-N
XLogP-0.83
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid?
The IUPAC name of 2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid (CID 140539315) is 2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid.
What is the SMILES notation for 2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid?
The canonical SMILES for 2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid is CC(C(C)(C(=O)O)N1CCNCC1)S(C)(=O)=O.
What is the InChIKey of 2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid?
The InChIKey is BIOOFMIHCLUCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-8(17(3,15)16)10(2,9(13)14)12-6-4-11-5-7-12/h8,11H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid?
2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid has a molecular weight of 264.35 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfonyl-2-piperazin-1-ylbutanoic acid is sourced from PubChem (CID 140539315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).