[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

C22H21Cl2N3O4 — CID 24666629

IUPAC[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)no2)cc1
InChIInChI=1S/C22H21Cl2N3O4/c1-12(2)19(26-20(28)16-9-8-15(23)10-17(16)24)22(29)30-11-18-25-21(31-27-18)14-6-4-13(3)5-7-14/h4-10,12,19H,11H2,1-3H3,(H,26,28)/t19-/m0/s1
InChIKeyQTOVVDCRNDBLEK-IBGZPJMESA-N
MW462.33 g/mol
LogP4.85
Rot. Bonds7

About [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 24666629) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
PubChem CID24666629
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)no2)cc1
InChIInChI=1S/C22H21Cl2N3O4/c1-12(2)19(26-20(28)16-9-8-15(23)10-17(16)24)22(29)30-11-18-25-21(31-27-18)14-6-4-13(3)5-7-14/h4-10,12,19H,11H2,1-3H3,(H,26,28)/t19-/m0/s1
InChIKeyQTOVVDCRNDBLEK-IBGZPJMESA-N
XLogP4.85
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55935205
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55934685
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55935692
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927048
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 98406447
[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 6-chloro-2H-chromene-3-carboxylate
CID 47020775
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 24526531
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 8848035
(3-phenyl-1,2-oxazol-5-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 37142725
2,4-dichloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43915384
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43352454
2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 18230809

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (CID 24666629) is [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is Cc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)no2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is QTOVVDCRNDBLEK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-12(2)19(26-20(28)16-9-8-15(23)10-17(16)24)22(29)30-11-18-25-21(31-27-18)14-6-4-13(3)5-7-14/h4-10,12,19H,11H2,1-3H3,(H,26,28)/t19-/m0/s1.
What are the key properties of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 462.33 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 24666629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).