[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C21H22FNO5 — CID 7923583

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO5/c1-14(2)19(23-21(26)28-12-15-6-4-3-5-7-15)20(25)27-13-18(24)16-8-10-17(22)11-9-16/h3-11,14,19H,12-13H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyPXPDKDNGYIRIQX-IBGZPJMESA-N
MW387.41 g/mol
LogP3.50
Rot. Bonds8

About [2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 7923583) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID7923583
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO5/c1-14(2)19(23-21(26)28-12-15-6-4-3-5-7-15)20(25)27-13-18(24)16-8-10-17(22)11-9-16/h3-11,14,19H,12-13H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyPXPDKDNGYIRIQX-IBGZPJMESA-N
XLogP3.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 126007466
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7533492
(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 101057375
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 8847651
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 7923583) is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is PXPDKDNGYIRIQX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22FNO5/c1-14(2)19(23-21(26)28-12-15-6-4-3-5-7-15)20(25)27-13-18(24)16-8-10-17(22)11-9-16/h3-11,14,19H,12-13H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 387.41 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 7923583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).