(4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

C20H20FNO4 — CID 9138527

IUPAC(4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(=O)c1ccc(OC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C20H20FNO4/c1-12(2)18(22-19(24)15-4-8-16(21)9-5-15)20(25)26-17-10-6-14(7-11-17)13(3)23/h4-12,18H,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeySBJGGZQPVAJIRJ-SFHVURJKSA-N
MW357.38 g/mol
LogP3.39
Rot. Bonds6

About (4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

(4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 9138527) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is (4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID9138527
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name(4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(=O)c1ccc(OC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C20H20FNO4/c1-12(2)18(22-19(24)15-4-8-16(21)9-5-15)20(25)26-17-10-6-14(7-11-17)13(3)23/h4-12,18H,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeySBJGGZQPVAJIRJ-SFHVURJKSA-N
XLogP3.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate 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-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 9138538
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491985
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491975
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591
[4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7910455
4-fluoro-N-[(2S)-1-(2-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 24535614
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
[(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565239
(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
2-(4-acetylphenoxy)-N'-[2-(4-fluorophenoxy)propanoyl]propanehydrazide
CID 24554519
2-(2-oxo-1-pyridinyl)ethyl 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 86865801

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 9138527) is (4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is CC(=O)c1ccc(OC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of (4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is SBJGGZQPVAJIRJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-12(2)18(22-19(24)15-4-8-16(21)9-5-15)20(25)26-17-10-6-14(7-11-17)13(3)23/h4-12,18H,1-3H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
(4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 357.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 9138527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).