3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid

C9H15N3O3 — CID 43466244

IUPAC3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCC(C)c1noc(CNCCC(=O)O)n1
InChIInChI=1S/C9H15N3O3/c1-6(2)9-11-7(15-12-9)5-10-4-3-8(13)14/h6,10H,3-5H2,1-2H3,(H,13,14)
InChIKeyPHIAFZHVUAVNRH-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.76
Rot. Bonds6

About 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid

3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (PubChem CID 43466244) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
PubChem CID43466244
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCC(C)c1noc(CNCCC(=O)O)n1
InChIInChI=1S/C9H15N3O3/c1-6(2)9-11-7(15-12-9)5-10-4-3-8(13)14/h6,10H,3-5H2,1-2H3,(H,13,14)
InChIKeyPHIAFZHVUAVNRH-UHFFFAOYSA-N
XLogP0.76
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (CID 43466244) is 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is CC(C)c1noc(CNCCC(=O)O)n1.
What is the InChIKey of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The InChIKey is PHIAFZHVUAVNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-6(2)9-11-7(15-12-9)5-10-4-3-8(13)14/h6,10H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).