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

C9H14N4O4 — CID 55124071

IUPAC2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1nonc1N)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-4-13(9(2,3)8(15)16)7(14)5-6(10)12-17-11-5/h4H2,1-3H3,(H2,10,12)(H,15,16)
InChIKeyDCLHCHSTZIFPOB-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.02
Rot. Bonds4

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

2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 55124071) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid
PubChem CID55124071
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1nonc1N)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-4-13(9(2,3)8(15)16)7(14)5-6(10)12-17-11-5/h4H2,1-3H3,(H2,10,12)(H,15,16)
InChIKeyDCLHCHSTZIFPOB-UHFFFAOYSA-N
XLogP-0.02
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.02
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)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid (CID 55124071) is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid is CCN(C(=O)c1nonc1N)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is DCLHCHSTZIFPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-4-13(9(2,3)8(15)16)7(14)5-6(10)12-17-11-5/h4H2,1-3H3,(H2,10,12)(H,15,16).
What are the key properties of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid?
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.02, 4 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)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55124071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).