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

C9H13N3O3 — CID 106401980

IUPAC3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCc1ncno1
InChIInChI=1S/C9H13N3O3/c1-7(4-9(13)14)5-10-3-2-8-11-6-12-15-8/h4,6,10H,2-3,5H2,1H3,(H,13,14)
InChIKeyDSVWAJJPGRRRFT-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.23
Rot. Bonds6

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

3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid (PubChem CID 106401980) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
PubChem CID106401980
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCc1ncno1
InChIInChI=1S/C9H13N3O3/c1-7(4-9(13)14)5-10-3-2-8-11-6-12-15-8/h4,6,10H,2-3,5H2,1H3,(H,13,14)
InChIKeyDSVWAJJPGRRRFT-UHFFFAOYSA-N
XLogP0.23
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 ≤ 50.23
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

2-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine
CID 106399887
N-butan-2-yl-2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]acetamide
CID 106399910
1-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea
CID 103743952
3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 104889379
ethyl 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate
CID 106399552
2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]acetonitrile
CID 106399744
methyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate
CID 106399515
N-(2-bromophenyl)-2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]acetamide
CID 106400170
(Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid
CID 103258778
cis-(1R,3S)-2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114183241
(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103233396
2-ethyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]butan-1-amine
CID 103838479

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid (CID 106401980) is 3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid is CC(=CC(=O)O)CNCCc1ncno1.
What is the InChIKey of 3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
The InChIKey is DSVWAJJPGRRRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-7(4-9(13)14)5-10-3-2-8-11-6-12-15-8/h4,6,10H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 106401980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).