3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid

C8H12N4O4 — CID 106397921

IUPAC3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCCc1ncon1
InChIInChI=1S/C8H12N4O4/c9-5(3-7(13)14)8(15)10-2-1-6-11-4-16-12-6/h4-5H,1-3,9H2,(H,10,15)(H,13,14)
InChIKeyVAFXFVPUQXHUPO-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.47
Rot. Bonds6

About 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid

3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 106397921) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid
PubChem CID106397921
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCCc1ncon1
InChIInChI=1S/C8H12N4O4/c9-5(3-7(13)14)8(15)10-2-1-6-11-4-16-12-6/h4-5H,1-3,9H2,(H,10,15)(H,13,14)
InChIKeyVAFXFVPUQXHUPO-UHFFFAOYSA-N
XLogP-1.47
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid (CID 106397921) is 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NCCc1ncon1.
What is the InChIKey of 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is VAFXFVPUQXHUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c9-5(3-7(13)14)8(15)10-2-1-6-11-4-16-12-6/h4-5H,1-3,9H2,(H,10,15)(H,13,14).
What are the key properties of 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 228.21 g/mol, XLogP of -1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 106397921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).