4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid

C12H16N2O6 — CID 70010746

IUPAC4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)=CCOc1noc(C(=O)O)c1CC(N)C(=O)O
InChIInChI=1S/C12H16N2O6/c1-6(2)3-4-19-10-7(5-8(13)11(15)16)9(12(17)18)20-14-10/h3,8H,4-5,13H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXFXWEXKIYZNWPY-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.67
Rot. Bonds7

About 4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid

4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid (PubChem CID 70010746) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid
PubChem CID70010746
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)=CCOc1noc(C(=O)O)c1CC(N)C(=O)O
InChIInChI=1S/C12H16N2O6/c1-6(2)3-4-19-10-7(5-8(13)11(15)16)9(12(17)18)20-14-10/h3,8H,4-5,13H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXFXWEXKIYZNWPY-UHFFFAOYSA-N
XLogP0.67
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid (CID 70010746) is 4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid is CC(C)=CCOc1noc(C(=O)O)c1CC(N)C(=O)O.
What is the InChIKey of 4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid?
The InChIKey is XFXWEXKIYZNWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-6(2)3-4-19-10-7(5-8(13)11(15)16)9(12(17)18)20-14-10/h3,8H,4-5,13H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid?
4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid has a molecular weight of 284.27 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-carboxyethyl)-3-(3-methylbut-2-enoxy)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 70010746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).