[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate

C20H18ClN3O5 — CID 8842998

IUPAC[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)OCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H18ClN3O5/c1-13(22-17(25)11-27-16-8-3-2-4-9-16)20(26)28-12-18-23-19(24-29-18)14-6-5-7-15(21)10-14/h2-10,13H,11-12H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyVPOLBSYPTSJVNB-ZDUSSCGKSA-N
MW415.83 g/mol
LogP3.02
Rot. Bonds8

About [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate (PubChem CID 8842998) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
PubChem CID8842998
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)OCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H18ClN3O5/c1-13(22-17(25)11-27-16-8-3-2-4-9-16)20(26)28-12-18-23-19(24-29-18)14-6-5-7-15(21)10-14/h2-10,13H,11-12H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyVPOLBSYPTSJVNB-ZDUSSCGKSA-N
XLogP3.02
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate with MolForge

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Related Compounds

N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyacetamide
CID 56687229
(2,4-dichlorophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842112
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenoxypropanamide
CID 110293601
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927578
2-(4-chlorophenoxy)-N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]acetamide
CID 93117442
3-(3-chlorophenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083697
2-(4-chlorophenoxy)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 91634959
(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 83194547
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-hydroxybenzoate
CID 9412685
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 95740885
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenoxy)acetamide
CID 50875156
2-[[2-(3-chlorophenoxy)acetyl]amino]propanoic acid
CID 43239395

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate (CID 8842998) is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate.
What is the SMILES notation for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The canonical SMILES for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate is C[C@H](NC(=O)COc1ccccc1)C(=O)OCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The InChIKey is VPOLBSYPTSJVNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c1-13(22-17(25)11-27-16-8-3-2-4-9-16)20(26)28-12-18-23-19(24-29-18)14-6-5-7-15(21)10-14/h2-10,13H,11-12H2,1H3,(H,22,25)/t13-/m0/s1.
What are the key properties of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate has a molecular weight of 415.83 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate is sourced from PubChem (CID 8842998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).