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

C22H22FN3O4 — CID 55934685

IUPAC[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCc1noc(-c2ccc(F)cc2)n1)C(C)C
InChIInChI=1S/C22H22FN3O4/c1-13(2)19(25-20(27)17-7-5-4-6-14(17)3)22(28)29-12-18-24-21(30-26-18)15-8-10-16(23)11-9-15/h4-11,13,19H,12H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyOKAWATMWDQFFGY-IBGZPJMESA-N
MW411.43 g/mol
LogP3.68
Rot. Bonds7

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

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 55934685) 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-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID55934685
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-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCc1noc(-c2ccc(F)cc2)n1)C(C)C
InChIInChI=1S/C22H22FN3O4/c1-13(2)19(25-20(27)17-7-5-4-6-14(17)3)22(28)29-12-18-24-21(30-26-18)15-8-10-16(23)11-9-15/h4-11,13,19H,12H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyOKAWATMWDQFFGY-IBGZPJMESA-N
XLogP3.68
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55935692
[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 24666629
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate
CID 55449116
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848789
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55935205
(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566770
N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylbenzamide
CID 50747779
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 55941364
methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
CID 8848612
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 2105839
(2-phenyl-1,3-oxazol-4-yl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16564892
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 55934685) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is Cc1ccccc1C(=O)N[C@H](C(=O)OCc1noc(-c2ccc(F)cc2)n1)C(C)C.
What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is OKAWATMWDQFFGY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-13(2)19(25-20(27)17-7-5-4-6-14(17)3)22(28)29-12-18-24-21(30-26-18)15-8-10-16(23)11-9-15/h4-11,13,19H,12H2,1-3H3,(H,25,27)/t19-/m0/s1.
What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate has a molecular weight of 411.43 g/mol, XLogP of 3.68, 7 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-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55934685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).