3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid

C13H14N4O4 — CID 106403568

IUPAC3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)NCc2ncon2)cc1
InChIInChI=1S/C13H14N4O4/c18-12(19)6-3-9-1-4-10(5-2-9)16-13(20)14-7-11-15-8-21-17-11/h1-2,4-5,8H,3,6-7H2,(H,18,19)(H2,14,16,20)
InChIKeyKIPYATPMQDWECT-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.41
Rot. Bonds6

About 3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid

3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid (PubChem CID 106403568) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid
PubChem CID106403568
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)NCc2ncon2)cc1
InChIInChI=1S/C13H14N4O4/c18-12(19)6-3-9-1-4-10(5-2-9)16-13(20)14-7-11-15-8-21-17-11/h1-2,4-5,8H,3,6-7H2,(H,18,19)(H2,14,16,20)
InChIKeyKIPYATPMQDWECT-UHFFFAOYSA-N
XLogP1.41
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 106407539
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106401316
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811
3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340971
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)pentanoic acid
CID 106403252
3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid
CID 115340942
2-[[2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 106403233
2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid
CID 106406078
3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340770
3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403201
3-[4-(cyclobutylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340644
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid (CID 106403568) is 3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)NCc2ncon2)cc1.
What is the InChIKey of 3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is KIPYATPMQDWECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-12(19)6-3-9-1-4-10(5-2-9)16-13(20)14-7-11-15-8-21-17-11/h1-2,4-5,8H,3,6-7H2,(H,18,19)(H2,14,16,20).
What are the key properties of 3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid?
3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 106403568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).