(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid

C13H17FN2O4 — CID 7592493

IUPAC(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
SMILESO=C(C[C@@H](NCCCO)C(=O)O)Nc1cccc(F)c1
InChIInChI=1S/C13H17FN2O4/c14-9-3-1-4-10(7-9)16-12(18)8-11(13(19)20)15-5-2-6-17/h1,3-4,7,11,15,17H,2,5-6,8H2,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyUYAQPSPJNSSWQL-LLVKDONJSA-N
MW284.29 g/mol
LogP0.58
Rot. Bonds8

About (2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid

(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid (PubChem CID 7592493) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is (2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
PubChem CID7592493
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
SMILESO=C(C[C@@H](NCCCO)C(=O)O)Nc1cccc(F)c1
InChIInChI=1S/C13H17FN2O4/c14-9-3-1-4-10(7-9)16-12(18)8-11(13(19)20)15-5-2-6-17/h1,3-4,7,11,15,17H,2,5-6,8H2,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyUYAQPSPJNSSWQL-LLVKDONJSA-N
XLogP0.58
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592478
4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18886225
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 7166054
(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid
CID 18886235
(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7591444
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
CID 7591007
(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 7025341
N-(3-fluorophenyl)-2-(4-hydroxybutylamino)acetamide
CID 113268571
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 3360115
2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid
CID 4860884

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid (CID 7592493) is (2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid is O=C(C[C@@H](NCCCO)C(=O)O)Nc1cccc(F)c1.
What is the InChIKey of (2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The InChIKey is UYAQPSPJNSSWQL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17FN2O4/c14-9-3-1-4-10(7-9)16-12(18)8-11(13(19)20)15-5-2-6-17/h1,3-4,7,11,15,17H,2,5-6,8H2,(H,16,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid has a molecular weight of 284.29 g/mol, XLogP of 0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7592493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).