(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid

C9H13N3O3 — CID 106419610

IUPAC(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
SMILESCc1nc(CCNC/C=C/C(=O)O)no1
InChIInChI=1S/C9H13N3O3/c1-7-11-8(12-15-7)4-6-10-5-2-3-9(13)14/h2-3,10H,4-6H2,1H3,(H,13,14)/b3-2+
InChIKeyPSFIMWZJNKUENY-NSCUHMNNSA-N
MW211.22 g/mol
LogP0.15
Rot. Bonds6

About (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid

(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid (PubChem CID 106419610) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
PubChem CID106419610
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
SMILESCc1nc(CCNC/C=C/C(=O)O)no1
InChIInChI=1S/C9H13N3O3/c1-7-11-8(12-15-7)4-6-10-5-2-3-9(13)14/h2-3,10H,4-6H2,1H3,(H,13,14)/b3-2+
InChIKeyPSFIMWZJNKUENY-NSCUHMNNSA-N
XLogP0.15
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid (CID 106419610) is (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid is Cc1nc(CCNC/C=C/C(=O)O)no1.
What is the InChIKey of (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid?
The InChIKey is PSFIMWZJNKUENY-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-7-11-8(12-15-7)4-6-10-5-2-3-9(13)14/h2-3,10H,4-6H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid?
(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 106419610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).