2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid

C12H20FNO5 — CID 87708113

IUPAC2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid
SMILESCCCC(F)OC(=O)C(=O)N(CC)C(CC)C(=O)O
InChIInChI=1S/C12H20FNO5/c1-4-7-9(13)19-12(18)10(15)14(6-3)8(5-2)11(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyOSFCYOPHBJKSGX-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.34
Rot. Bonds7

About 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid

2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid (PubChem CID 87708113) has the molecular formula C12H20FNO5 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid
PubChem CID87708113
Molecular FormulaC12H20FNO5
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid
SMILESCCCC(F)OC(=O)C(=O)N(CC)C(CC)C(=O)O
InChIInChI=1S/C12H20FNO5/c1-4-7-9(13)19-12(18)10(15)14(6-3)8(5-2)11(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyOSFCYOPHBJKSGX-UHFFFAOYSA-N
XLogP1.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid?
The IUPAC name of 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid (CID 87708113) is 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid.
What is the SMILES notation for 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid?
The canonical SMILES for 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid is CCCC(F)OC(=O)C(=O)N(CC)C(CC)C(=O)O.
What is the InChIKey of 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid?
The InChIKey is OSFCYOPHBJKSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO5/c1-4-7-9(13)19-12(18)10(15)14(6-3)8(5-2)11(16)17/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid?
2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid has a molecular weight of 277.29 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid is sourced from PubChem (CID 87708113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).