1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid

C9H15NO5S — CID 115910149

IUPAC1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid
SMILESCC(C(=O)NC1(C(=O)O)CCC1)S(C)(=O)=O
InChIInChI=1S/C9H15NO5S/c1-6(16(2,14)15)7(11)10-9(8(12)13)4-3-5-9/h6H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyNQQVHBTVPFCPPD-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.46
Rot. Bonds4

About 1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid

1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid (PubChem CID 115910149) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid
PubChem CID115910149
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid
SMILESCC(C(=O)NC1(C(=O)O)CCC1)S(C)(=O)=O
InChIInChI=1S/C9H15NO5S/c1-6(16(2,14)15)7(11)10-9(8(12)13)4-3-5-9/h6H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyNQQVHBTVPFCPPD-UHFFFAOYSA-N
XLogP-0.46
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid (CID 115910149) is 1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid is CC(C(=O)NC1(C(=O)O)CCC1)S(C)(=O)=O.
What is the InChIKey of 1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid?
The InChIKey is NQQVHBTVPFCPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-6(16(2,14)15)7(11)10-9(8(12)13)4-3-5-9/h6H,3-5H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid?
1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylpropanoylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115910149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).