2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid

C13H21NO5S — CID 43100428

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C13H21NO5S/c1-20(18,19)5-4-11(13(16)17)14-12(15)10-7-8-2-3-9(10)6-8/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyCMWIZACNJYFAER-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.43
Rot. Bonds6

About 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid

2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid (PubChem CID 43100428) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid
PubChem CID43100428
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C13H21NO5S/c1-20(18,19)5-4-11(13(16)17)14-12(15)10-7-8-2-3-9(10)6-8/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyCMWIZACNJYFAER-UHFFFAOYSA-N
XLogP0.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid (CID 43100428) is 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)C1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is CMWIZACNJYFAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-20(18,19)5-4-11(13(16)17)14-12(15)10-7-8-2-3-9(10)6-8/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid?
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 303.38 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43100428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).