2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid

C14H23NO5S — CID 43098156

IUPAC2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C14H23NO5S/c1-21(19,20)5-4-12(14(17)18)15-13(16)8-11-7-9-2-3-10(11)6-9/h9-12H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyNWDWDYPJIXKWNP-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.82
Rot. Bonds7

About 2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid

2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 43098156) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID43098156
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C14H23NO5S/c1-21(19,20)5-4-12(14(17)18)15-13(16)8-11-7-9-2-3-10(11)6-9/h9-12H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyNWDWDYPJIXKWNP-UHFFFAOYSA-N
XLogP0.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid (CID 43098156) is 2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)CC1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is NWDWDYPJIXKWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-21(19,20)5-4-12(14(17)18)15-13(16)8-11-7-9-2-3-10(11)6-9/h9-12H,2-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 317.41 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43098156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).