[(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate

C18H19FN2O3 — CID 41143446

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate
SMILESCC[C@H](OC(=O)c1ccc(C)c(N)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3/c1-3-16(17(22)21-14-8-6-13(19)7-9-14)24-18(23)12-5-4-11(2)15(20)10-12/h4-10,16H,3,20H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyCURBGSWZHJVCCL-INIZCTEOSA-N
MW330.36 g/mol
LogP3.29
Rot. Bonds5

About [(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate

[(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate (PubChem CID 41143446) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate
PubChem CID41143446
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate
SMILESCC[C@H](OC(=O)c1ccc(C)c(N)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3/c1-3-16(17(22)21-14-8-6-13(19)7-9-14)24-18(23)12-5-4-11(2)15(20)10-12/h4-10,16H,3,20H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyCURBGSWZHJVCCL-INIZCTEOSA-N
XLogP3.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate 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

4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
CID 23745029
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23916287
[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
CID 23803282
[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate
CID 25035298
[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate
CID 23972248
(4-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665526
butyl 4-[2-(4-fluorophenoxy)butanoylamino]benzoate
CID 46763449
[1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate
CID 23745027
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate
CID 118256646
(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
CID 18122534
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 60720823

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate (CID 41143446) is [(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate is CC[C@H](OC(=O)c1ccc(C)c(N)c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate?
The InChIKey is CURBGSWZHJVCCL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-3-16(17(22)21-14-8-6-13(19)7-9-14)24-18(23)12-5-4-11(2)15(20)10-12/h4-10,16H,3,20H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate?
[(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate has a molecular weight of 330.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 41143446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).