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

C14H19FN2O4 — CID 18886225

IUPAC4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H19FN2O4/c1-21-7-3-6-16-12(14(19)20)9-13(18)17-11-5-2-4-10(15)8-11/h2,4-5,8,12,16H,3,6-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyBMKBOTKHVKFQPP-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.23
Rot. Bonds9

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

4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid (PubChem CID 18886225) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
PubChem CID18886225
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H19FN2O4/c1-21-7-3-6-16-12(14(19)20)9-13(18)17-11-5-2-4-10(15)8-11/h2,4-5,8,12,16H,3,6-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyBMKBOTKHVKFQPP-UHFFFAOYSA-N
XLogP1.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 7025341
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493
(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592478
(2R)-2-(3-methoxypropylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7422315
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
N-(3-fluorophenyl)-3-(3-methoxypropylamino)propanamide
CID 109015628
(2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7422087
2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 18581017
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid
CID 18886235
2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
N'-(3-fluorophenyl)-N-(2-methoxyethyl)propanediamide
CID 108943203

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid (CID 18886225) is 4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid is COCCCNC(CC(=O)Nc1cccc(F)c1)C(=O)O.
What is the InChIKey of 4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The InChIKey is BMKBOTKHVKFQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-21-7-3-6-16-12(14(19)20)9-13(18)17-11-5-2-4-10(15)8-11/h2,4-5,8,12,16H,3,6-7,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid has a molecular weight of 298.31 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18886225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).