2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid

C13H19NO5S — CID 43104112

IUPAC2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-20(18,19)5-4-11(13(16)17)14-12(15)10-7-8-2-3-9(10)6-8/h2-3,8-11H,4-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLKOPCJZDULBUTP-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.20
Rot. Bonds6

About 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid

2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid (PubChem CID 43104112) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid
PubChem CID43104112
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-20(18,19)5-4-11(13(16)17)14-12(15)10-7-8-2-3-9(10)6-8/h2-3,8-11H,4-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLKOPCJZDULBUTP-UHFFFAOYSA-N
XLogP0.20
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786584
2-[(4-aminooxolane-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 66235445
4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 113364149
4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81140712
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid
CID 61272830
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 61188645
N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 114390058
4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid
CID 83193550
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
CID 80593513
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetic acid
CID 24691859

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid (CID 43104112) is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)C1CC2C=CC1C2)C(=O)O.
What is the InChIKey of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is LKOPCJZDULBUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-20(18,19)5-4-11(13(16)17)14-12(15)10-7-8-2-3-9(10)6-8/h2-3,8-11H,4-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid?
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.20, 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]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43104112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).