2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid

C10H17NO5S — CID 174237302

IUPAC2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid
SMILESC=CCCC(=O)NC(CC)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H17NO5S/c1-4-6-7-8(12)11-10(5-2,9(13)14)17(3,15)16/h4H,1,5-7H2,2-3H3,(H,11,12)(H,13,14)
InChIKeyCQZQJFJKTUAMSD-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.30
Rot. Bonds7

About 2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid

2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid (PubChem CID 174237302) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid.

Molecular Properties

Compound Name2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid
PubChem CID174237302
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid
SMILESC=CCCC(=O)NC(CC)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H17NO5S/c1-4-6-7-8(12)11-10(5-2,9(13)14)17(3,15)16/h4H,1,5-7H2,2-3H3,(H,11,12)(H,13,14)
InChIKeyCQZQJFJKTUAMSD-UHFFFAOYSA-N
XLogP0.30
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid?
The IUPAC name of 2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid (CID 174237302) is 2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid.
What is the SMILES notation for 2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid?
The canonical SMILES for 2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid is C=CCCC(=O)NC(CC)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid?
The InChIKey is CQZQJFJKTUAMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-4-6-7-8(12)11-10(5-2,9(13)14)17(3,15)16/h4H,1,5-7H2,2-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid?
2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid has a molecular weight of 263.31 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-2-(pent-4-enoylamino)butanoic acid is sourced from PubChem (CID 174237302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).