2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid

C9H17FN2O5S — CID 113364435

IUPAC2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NCCCF)C(=O)O
InChIInChI=1S/C9H17FN2O5S/c1-18(16,17)6-3-7(8(13)14)12-9(15)11-5-2-4-10/h7H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyVPYHZGBKGOEGHB-UHFFFAOYSA-N
MW284.31 g/mol
LogP-0.47
Rot. Bonds8

About 2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid

2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid (PubChem CID 113364435) has the molecular formula C9H17FN2O5S and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid
PubChem CID113364435
Molecular FormulaC9H17FN2O5S
Molecular Weight284.31 g/mol
Exact Mass284.08
IUPAC Name2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NCCCF)C(=O)O
InChIInChI=1S/C9H17FN2O5S/c1-18(16,17)6-3-7(8(13)14)12-9(15)11-5-2-4-10/h7H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyVPYHZGBKGOEGHB-UHFFFAOYSA-N
XLogP-0.47
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid (CID 113364435) is 2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)NCCCF)C(=O)O.
What is the InChIKey of 2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is VPYHZGBKGOEGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O5S/c1-18(16,17)6-3-7(8(13)14)12-9(15)11-5-2-4-10/h7H,2-6H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid?
2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 284.31 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylcarbamoylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 113364435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).