3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid

C12H22N2O3 — CID 153293956

IUPAC3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid
SMILESCCCC(C)C(N)C1=NC(CCC(=O)O)CO1
InChIInChI=1S/C12H22N2O3/c1-3-4-8(2)11(13)12-14-9(7-17-12)5-6-10(15)16/h8-9,11H,3-7,13H2,1-2H3,(H,15,16)
InChIKeyOKTWKEPYBGGTEW-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.41
Rot. Bonds7

About 3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid

3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid (PubChem CID 153293956) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid
PubChem CID153293956
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid
SMILESCCCC(C)C(N)C1=NC(CCC(=O)O)CO1
InChIInChI=1S/C12H22N2O3/c1-3-4-8(2)11(13)12-14-9(7-17-12)5-6-10(15)16/h8-9,11H,3-7,13H2,1-2H3,(H,15,16)
InChIKeyOKTWKEPYBGGTEW-UHFFFAOYSA-N
XLogP1.41
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid (CID 153293956) is 3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid is CCCC(C)C(N)C1=NC(CCC(=O)O)CO1.
What is the InChIKey of 3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid?
The InChIKey is OKTWKEPYBGGTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-4-8(2)11(13)12-14-9(7-17-12)5-6-10(15)16/h8-9,11H,3-7,13H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid?
3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-amino-2-methylpentyl)-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid is sourced from PubChem (CID 153293956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).