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

C9H15N3O3 — CID 106400044

IUPAC2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid
SMILESCC(C)(CNCCc1ncno1)C(=O)O
InChIInChI=1S/C9H15N3O3/c1-9(2,8(13)14)5-10-4-3-7-11-6-12-15-7/h6,10H,3-5H2,1-2H3,(H,13,14)
InChIKeyNKVXYGVWYHAQMW-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.31
Rot. Bonds6

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

2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid (PubChem CID 106400044) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid
PubChem CID106400044
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid
SMILESCC(C)(CNCCc1ncno1)C(=O)O
InChIInChI=1S/C9H15N3O3/c1-9(2,8(13)14)5-10-4-3-7-11-6-12-15-7/h6,10H,3-5H2,1-2H3,(H,13,14)
InChIKeyNKVXYGVWYHAQMW-UHFFFAOYSA-N
XLogP0.31
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 ≤ 50.31
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 2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid (CID 106400044) is 2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid is CC(C)(CNCCc1ncno1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid?
The InChIKey is NKVXYGVWYHAQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-9(2,8(13)14)5-10-4-3-7-11-6-12-15-7/h6,10H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid?
2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid is sourced from PubChem (CID 106400044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).