2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid

C15H25NO7S2 — CID 19358780

IUPAC2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O)C(=O)C2
InChIInChI=1S/C15H25NO7S2/c1-14(2)10-4-6-15(14,12(17)8-10)9-25(22,23)16-11(13(18)19)5-7-24(3,20)21/h10-11,16H,4-9H2,1-3H3,(H,18,19)
InChIKeyIXNUMQIRTLKIGD-UHFFFAOYSA-N
MW395.50 g/mol
LogP0.19
Rot. Bonds8

About 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid (PubChem CID 19358780) has the molecular formula C15H25NO7S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
PubChem CID19358780
Molecular FormulaC15H25NO7S2
Molecular Weight395.50 g/mol
Exact Mass395.11
IUPAC Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O)C(=O)C2
InChIInChI=1S/C15H25NO7S2/c1-14(2)10-4-6-15(14,12(17)8-10)9-25(22,23)16-11(13(18)19)5-7-24(3,20)21/h10-11,16H,4-9H2,1-3H3,(H,18,19)
InChIKeyIXNUMQIRTLKIGD-UHFFFAOYSA-N
XLogP0.19
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid (CID 19358780) is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid is CC1(C)C2CCC1(CS(=O)(=O)NC(CCS(C)(=O)=O)C(=O)O)C(=O)C2.
What is the InChIKey of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid?
The InChIKey is IXNUMQIRTLKIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7S2/c1-14(2)10-4-6-15(14,12(17)8-10)9-25(22,23)16-11(13(18)19)5-7-24(3,20)21/h10-11,16H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid?
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid has a molecular weight of 395.50 g/mol, XLogP of 0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 19358780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).