2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid

C8H12N4O4 — CID 62817588

IUPAC2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1nonc1N)C(C)(C)C(=O)O
InChIInChI=1S/C8H12N4O4/c1-8(2,7(14)15)12(3)6(13)4-5(9)11-16-10-4/h1-3H3,(H2,9,11)(H,14,15)
InChIKeyXIEGRTAJNQPNCW-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.41
Rot. Bonds3

About 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid

2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 62817588) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID62817588
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1nonc1N)C(C)(C)C(=O)O
InChIInChI=1S/C8H12N4O4/c1-8(2,7(14)15)12(3)6(13)4-5(9)11-16-10-4/h1-3H3,(H2,9,11)(H,14,15)
InChIKeyXIEGRTAJNQPNCW-UHFFFAOYSA-N
XLogP-0.41
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid (CID 62817588) is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid is CN(C(=O)c1nonc1N)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is XIEGRTAJNQPNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-8(2,7(14)15)12(3)6(13)4-5(9)11-16-10-4/h1-3H3,(H2,9,11)(H,14,15).
What are the key properties of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid?
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 228.21 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).