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

C11H21FN2O3 — CID 22969798

IUPAC5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCNC(CC(=O)O)C(=O)CN(C)CCCCF
InChIInChI=1S/C11H21FN2O3/c1-13-9(7-11(16)17)10(15)8-14(2)6-4-3-5-12/h9,13H,3-8H2,1-2H3,(H,16,17)
InChIKeyCIXKTHOALZOLHA-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.30
Rot. Bonds10

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

5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (PubChem CID 22969798) has the molecular formula C11H21FN2O3 and a molecular weight of 248.30 g/mol. Its IUPAC name is 5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
PubChem CID22969798
Molecular FormulaC11H21FN2O3
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Name5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCNC(CC(=O)O)C(=O)CN(C)CCCCF
InChIInChI=1S/C11H21FN2O3/c1-13-9(7-11(16)17)10(15)8-14(2)6-4-3-5-12/h9,13H,3-8H2,1-2H3,(H,16,17)
InChIKeyCIXKTHOALZOLHA-UHFFFAOYSA-N
XLogP0.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.30
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-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The IUPAC name of 5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (CID 22969798) is 5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.
What is the SMILES notation for 5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The canonical SMILES for 5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is CNC(CC(=O)O)C(=O)CN(C)CCCCF.
What is the InChIKey of 5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The InChIKey is CIXKTHOALZOLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FN2O3/c1-13-9(7-11(16)17)10(15)8-14(2)6-4-3-5-12/h9,13H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid has a molecular weight of 248.30 g/mol, XLogP of 0.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluorobutyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is sourced from PubChem (CID 22969798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).