6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid

C10H14N2O4 — CID 106414801

IUPAC6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccno1
InChIInChI=1S/C10H14N2O4/c13-9(3-1-2-4-10(14)15)11-7-8-5-6-12-16-8/h5-6H,1-4,7H2,(H,11,13)(H,14,15)
InChIKeyIIRXPHAIJOBDAT-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.94
Rot. Bonds7

About 6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid

6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid (PubChem CID 106414801) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid
PubChem CID106414801
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccno1
InChIInChI=1S/C10H14N2O4/c13-9(3-1-2-4-10(14)15)11-7-8-5-6-12-16-8/h5-6H,1-4,7H2,(H,11,13)(H,14,15)
InChIKeyIIRXPHAIJOBDAT-UHFFFAOYSA-N
XLogP0.94
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid
CID 114186663
4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106419406
2-(1,2-oxazol-5-ylmethylamino)acetic acid
CID 43466227
N-(1,2-oxazol-5-ylmethyl)acetamide
CID 103939766
2-(tert-butylamino)-N-(1,2-oxazol-5-ylmethyl)acetamide
CID 104600446
4-(1,2-oxazol-5-ylmethylcarbamoyl)benzoic acid
CID 106422079
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid
CID 61286078
2-(2-aminoethoxy)-N-(1,2-oxazol-5-ylmethyl)acetamide
CID 106417066
3-amino-4,4-dimethyl-N-(1,2-oxazol-5-ylmethyl)pentanamide
CID 106417021
3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421030
1-butyl-3-(1,2-oxazol-5-ylmethyl)urea
CID 106415574

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid?
The IUPAC name of 6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid (CID 106414801) is 6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid?
The canonical SMILES for 6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1ccno1.
What is the InChIKey of 6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid?
The InChIKey is IIRXPHAIJOBDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c13-9(3-1-2-4-10(14)15)11-7-8-5-6-12-16-8/h5-6H,1-4,7H2,(H,11,13)(H,14,15).
What are the key properties of 6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid?
6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid is sourced from PubChem (CID 106414801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).