[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C22H24FNO4 — CID 18275173

IUPAC[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)c2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C22H24FNO4/c1-13(2)19(24-21(26)17-7-5-6-14(3)12-17)22(27)28-15(4)20(25)16-8-10-18(23)11-9-16/h5-13,15,19H,1-4H3,(H,24,26)/t15?,19-/m0/s1
InChIKeyBSDLQIDFOYAVGN-FUBQLUNQSA-N
MW385.44 g/mol
LogP3.70
Rot. Bonds7

About [1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 18275173) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID18275173
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)c2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C22H24FNO4/c1-13(2)19(24-21(26)17-7-5-6-14(3)12-17)22(27)28-15(4)20(25)16-8-10-18(23)11-9-16/h5-13,15,19H,1-4H3,(H,24,26)/t15?,19-/m0/s1
InChIKeyBSDLQIDFOYAVGN-FUBQLUNQSA-N
XLogP3.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18276104
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 16564578
(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 18270137
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46808606
(2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16591675
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylbenzamide
CID 46828410
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16564591
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 42983022
(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3956797
dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 91730498
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 18275173) is [1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)c2ccc(F)cc2)C(C)C)c1.
What is the InChIKey of [1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is BSDLQIDFOYAVGN-FUBQLUNQSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-13(2)19(24-21(26)17-7-5-6-14(3)12-17)22(27)28-15(4)20(25)16-8-10-18(23)11-9-16/h5-13,15,19H,1-4H3,(H,24,26)/t15?,19-/m0/s1.
What are the key properties of [1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 385.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 18275173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).