[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

C22H21ClN4O7 — CID 55935205

IUPAC[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)no2)cc1
InChIInChI=1S/C22H21ClN4O7/c1-12(2)19(25-20(28)16-9-6-14(27(30)31)10-17(16)23)22(29)33-11-18-24-21(34-26-18)13-4-7-15(32-3)8-5-13/h4-10,12,19H,11H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyAAEJNAPLNKRGTF-IBGZPJMESA-N
MW488.88 g/mol
LogP3.80
Rot. Bonds9

About [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55935205) has the molecular formula C22H21ClN4O7 and a molecular weight of 488.88 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55935205
Molecular FormulaC22H21ClN4O7
Molecular Weight488.88 g/mol
Exact Mass488.11
IUPAC Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)no2)cc1
InChIInChI=1S/C22H21ClN4O7/c1-12(2)19(25-20(28)16-9-6-14(27(30)31)10-17(16)23)22(29)33-11-18-24-21(34-26-18)13-4-7-15(32-3)8-5-13/h4-10,12,19H,11H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyAAEJNAPLNKRGTF-IBGZPJMESA-N
XLogP3.80
TPSA146.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 24666629
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927048
(3-phenyl-1,2-oxazol-5-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 37142725
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324602
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55941367
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55928509
2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51148969
[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
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324431
2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide
CID 17382619
2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30330377

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (CID 55935205) is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is COc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)no2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is AAEJNAPLNKRGTF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21ClN4O7/c1-12(2)19(25-20(28)16-9-6-14(27(30)31)10-17(16)23)22(29)33-11-18-24-21(34-26-18)13-4-7-15(32-3)8-5-13/h4-10,12,19H,11H2,1-3H3,(H,25,28)/t19-/m0/s1.
What are the key properties of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 488.88 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55935205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).