[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C22H22FN3O4 — CID 55935692

IUPAC[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN3O4/c1-14(2)20(25-19(27)12-15-6-4-3-5-7-15)22(28)29-13-18-24-21(30-26-18)16-8-10-17(23)11-9-16/h3-11,14,20H,12-13H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyPJSHDONYHVJWLU-FQEVSTJZSA-N
MW411.43 g/mol
LogP3.30
Rot. Bonds8

About [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 55935692) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID55935692
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN3O4/c1-14(2)20(25-19(27)12-15-6-4-3-5-7-15)22(28)29-13-18-24-21(30-26-18)16-8-10-17(23)11-9-16/h3-11,14,20H,12-13H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyPJSHDONYHVJWLU-FQEVSTJZSA-N
XLogP3.30
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55934685
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848347
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848386
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564467
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate
CID 55449116
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218
[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 24666629
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573250
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55935205

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 55935692) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is PJSHDONYHVJWLU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-14(2)20(25-19(27)12-15-6-4-3-5-7-15)22(28)29-13-18-24-21(30-26-18)16-8-10-17(23)11-9-16/h3-11,14,20H,12-13H2,1-2H3,(H,25,27)/t20-/m0/s1.
What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 411.43 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 55935692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).