2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid

C18H20ClN3O5 — CID 120547450

IUPAC2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C18H20ClN3O5/c19-13-5-3-11(4-6-13)17-21-15(27-22-17)8-7-14(23)20-16(18(24)25)12-2-1-9-26-10-12/h3-6,12,16H,1-2,7-10H2,(H,20,23)(H,24,25)
InChIKeyADPAWKRRDBNGPM-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.32
Rot. Bonds7

About 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid

2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547450) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid
PubChem CID120547450
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C18H20ClN3O5/c19-13-5-3-11(4-6-13)17-21-15(27-22-17)8-7-14(23)20-16(18(24)25)12-2-1-9-26-10-12/h3-6,12,16H,1-2,7-10H2,(H,20,23)(H,24,25)
InChIKeyADPAWKRRDBNGPM-UHFFFAOYSA-N
XLogP2.32
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid
CID 120549023
2-cyclopropyl-2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]acetic acid
CID 119213412
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-ylpropanamide
CID 119386389
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51218898
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94051750
(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
CID 9470716
diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate
CID 33247967
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclooctylbutanamide
CID 39896911
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(oxolan-2-yl)propanamide
CID 56785183
(2R)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propylpropanamide
CID 9227893
2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid
CID 120547636

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid (CID 120547450) is 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid is O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid?
The InChIKey is ADPAWKRRDBNGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c19-13-5-3-11(4-6-13)17-21-15(27-22-17)8-7-14(23)20-16(18(24)25)12-2-1-9-26-10-12/h3-6,12,16H,1-2,7-10H2,(H,20,23)(H,24,25).
What are the key properties of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid?
2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid has a molecular weight of 393.83 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).