3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid

C10H16N4O4 — CID 62685999

IUPAC3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1nonc1N
InChIInChI=1S/C10H16N4O4/c1-10(2,3)14(5-4-6(15)16)9(17)7-8(11)13-18-12-7/h4-5H2,1-3H3,(H2,11,13)(H,15,16)
InChIKeyISBHXGLAMIPJSK-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.37
Rot. Bonds4

About 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid

3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid (PubChem CID 62685999) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid
PubChem CID62685999
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1nonc1N
InChIInChI=1S/C10H16N4O4/c1-10(2,3)14(5-4-6(15)16)9(17)7-8(11)13-18-12-7/h4-5H2,1-3H3,(H2,11,13)(H,15,16)
InChIKeyISBHXGLAMIPJSK-UHFFFAOYSA-N
XLogP0.37
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid (CID 62685999) is 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)c1nonc1N.
What is the InChIKey of 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid?
The InChIKey is ISBHXGLAMIPJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-10(2,3)14(5-4-6(15)16)9(17)7-8(11)13-18-12-7/h4-5H2,1-3H3,(H2,11,13)(H,15,16).
What are the key properties of 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid?
3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid has a molecular weight of 256.26 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid is sourced from PubChem (CID 62685999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).