(2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid

C6H12F2N2O4S — CID 87217393

IUPAC(2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid
SMILESCS(=O)(=O)N(F)[C@@](F)(CCCN)C(=O)O
InChIInChI=1S/C6H12F2N2O4S/c1-15(13,14)10(8)6(7,5(11)12)3-2-4-9/h2-4,9H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyLOFBUSLWKWTKTG-LURJTMIESA-N
MW246.23 g/mol
LogP-0.38
Rot. Bonds6

About (2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid

(2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid (PubChem CID 87217393) has the molecular formula C6H12F2N2O4S and a molecular weight of 246.23 g/mol. Its IUPAC name is (2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid
PubChem CID87217393
Molecular FormulaC6H12F2N2O4S
Molecular Weight246.23 g/mol
Exact Mass246.05
IUPAC Name(2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid
SMILESCS(=O)(=O)N(F)[C@@](F)(CCCN)C(=O)O
InChIInChI=1S/C6H12F2N2O4S/c1-15(13,14)10(8)6(7,5(11)12)3-2-4-9/h2-4,9H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyLOFBUSLWKWTKTG-LURJTMIESA-N
XLogP-0.38
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid?
The IUPAC name of (2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid (CID 87217393) is (2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid?
The canonical SMILES for (2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid is CS(=O)(=O)N(F)[C@@](F)(CCCN)C(=O)O.
What is the InChIKey of (2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid?
The InChIKey is LOFBUSLWKWTKTG-LURJTMIESA-N. The full InChI is InChI=1S/C6H12F2N2O4S/c1-15(13,14)10(8)6(7,5(11)12)3-2-4-9/h2-4,9H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid?
(2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid has a molecular weight of 246.23 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-fluoro-2-[fluoro(methylsulfonyl)amino]pentanoic acid is sourced from PubChem (CID 87217393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).