5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid

C13H25FN2O3 — CID 22969800

IUPAC5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCNC(CC(=O)O)C(=O)CN(C)CCCCCCF
InChIInChI=1S/C13H25FN2O3/c1-15-11(9-13(18)19)12(17)10-16(2)8-6-4-3-5-7-14/h11,15H,3-10H2,1-2H3,(H,18,19)
InChIKeyDORVHOHCQBYDGF-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.08
Rot. Bonds12

About 5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid

5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (PubChem CID 22969800) has the molecular formula C13H25FN2O3 and a molecular weight of 276.35 g/mol. Its IUPAC name is 5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
PubChem CID22969800
Molecular FormulaC13H25FN2O3
Molecular Weight276.35 g/mol
Exact Mass276.18
IUPAC Name5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCNC(CC(=O)O)C(=O)CN(C)CCCCCCF
InChIInChI=1S/C13H25FN2O3/c1-15-11(9-13(18)19)12(17)10-16(2)8-6-4-3-5-7-14/h11,15H,3-10H2,1-2H3,(H,18,19)
InChIKeyDORVHOHCQBYDGF-UHFFFAOYSA-N
XLogP1.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
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 5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The IUPAC name of 5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (CID 22969800) is 5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.
What is the SMILES notation for 5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The canonical SMILES for 5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is CNC(CC(=O)O)C(=O)CN(C)CCCCCCF.
What is the InChIKey of 5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The InChIKey is DORVHOHCQBYDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2O3/c1-15-11(9-13(18)19)12(17)10-16(2)8-6-4-3-5-7-14/h11,15H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid has a molecular weight of 276.35 g/mol, XLogP of 1.08, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-fluorohexyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is sourced from PubChem (CID 22969800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).