3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid

C7H9N3O4 — CID 104889379

IUPAC3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCCc1ncno1
InChIInChI=1S/C7H9N3O4/c11-5(3-7(12)13)8-2-1-6-9-4-10-14-6/h4H,1-3H2,(H,8,11)(H,12,13)
InChIKeyYCGXNZURYARQQB-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.80
Rot. Bonds5

About 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid

3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid (PubChem CID 104889379) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid
PubChem CID104889379
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCCc1ncno1
InChIInChI=1S/C7H9N3O4/c11-5(3-7(12)13)8-2-1-6-9-4-10-14-6/h4H,1-3H2,(H,8,11)(H,12,13)
InChIKeyYCGXNZURYARQQB-UHFFFAOYSA-N
XLogP-0.80
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoethyl]acetamide
CID 106397273
2-[1-[2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 106394652
2-[1-[2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoethyl]cyclohexyl]acetic acid
CID 106394668
1-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea
CID 103743952
3-amino-4-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pentanamide
CID 106397303
2-(1-aminocyclobutyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 106397532
3-amino-5,5-dimethyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]hexanamide
CID 114183576
2-hydroxy-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106404133
2,6-dihydroxy-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 103890610
(2R)-2-amino-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 106397573
cis-(1R,3S)-2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114183241
(2S)-1-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 114184444

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid (CID 104889379) is 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid is O=C(O)CC(=O)NCCc1ncno1.
What is the InChIKey of 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid?
The InChIKey is YCGXNZURYARQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c11-5(3-7(12)13)8-2-1-6-9-4-10-14-6/h4H,1-3H2,(H,8,11)(H,12,13).
What are the key properties of 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid?
3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid has a molecular weight of 199.17 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 104889379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).