2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid

C18H27FN2O3 — CID 18886235

IUPAC2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid
SMILESCCCCC(CC)CNC(CC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C18H27FN2O3/c1-3-5-7-13(4-2)12-20-16(18(23)24)11-17(22)21-15-9-6-8-14(19)10-15/h6,8-10,13,16,20H,3-5,7,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFOGXEWLLJOWYRU-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.41
Rot. Bonds11

About 2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid

2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid (PubChem CID 18886235) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid
PubChem CID18886235
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid
SMILESCCCCC(CC)CNC(CC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C18H27FN2O3/c1-3-5-7-13(4-2)12-20-16(18(23)24)11-17(22)21-15-9-6-8-14(19)10-15/h6,8-10,13,16,20H,3-5,7,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFOGXEWLLJOWYRU-UHFFFAOYSA-N
XLogP3.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592581
(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592478
2-(2-ethylhexylamino)-N-(3-fluorophenyl)acetamide
CID 103601437
N-[(2S)-2-ethylhexyl]-N'-(3-fluorophenyl)oxamide
CID 2291432
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493
(2R)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591707
4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18886225
1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea
CID 19651728
(2S)-4-(5-chloro-2-methylanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591781
(2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591783
(2R)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591787
(2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592007

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid (CID 18886235) is 2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid is CCCCC(CC)CNC(CC(=O)Nc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is FOGXEWLLJOWYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-3-5-7-13(4-2)12-20-16(18(23)24)11-17(22)21-15-9-6-8-14(19)10-15/h6,8-10,13,16,20H,3-5,7,11-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid?
2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 338.42 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18886235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).