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

C9H13N3O3 — CID 106401729

IUPAC2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
SMILESCC(=CCNCc1noc(C)n1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-6(9(13)14)3-4-10-5-8-11-7(2)15-12-8/h3,10H,4-5H2,1-2H3,(H,13,14)
InChIKeyRTIQFFKPZSEWJI-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.50
Rot. Bonds5

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

2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid (PubChem CID 106401729) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
PubChem CID106401729
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
SMILESCC(=CCNCc1noc(C)n1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-6(9(13)14)3-4-10-5-8-11-7(2)15-12-8/h3,10H,4-5H2,1-2H3,(H,13,14)
InChIKeyRTIQFFKPZSEWJI-UHFFFAOYSA-N
XLogP0.50
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.50
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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Related Compounds

(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 61015104
4-[(3-Methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76927043
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76991872
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 76993146
2-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241390
(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241421
3-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241425
2-Ethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241442
2-[[(3-Methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]prop-2-enoic acid
CID 103241460
Methyl 2-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoate
CID 103241489
Methyl 2-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 103728205
2,3-Dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394563

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid (CID 106401729) is 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid is CC(=CCNCc1noc(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid?
The InChIKey is RTIQFFKPZSEWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6(9(13)14)3-4-10-5-8-11-7(2)15-12-8/h3,10H,4-5H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid?
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 106401729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).