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

C13H16N2O3 — CID 117373607

IUPAC3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid
SMILESCC1COC(c2ccc(C(N)CC(=O)O)cc2)=N1
InChIInChI=1S/C13H16N2O3/c1-8-7-18-13(15-8)10-4-2-9(3-5-10)11(14)6-12(16)17/h2-5,8,11H,6-7,14H2,1H3,(H,16,17)
InChIKeyBKCQSOGPTKZNAU-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.33
Rot. Bonds4

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

3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid (PubChem CID 117373607) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid
PubChem CID117373607
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid
SMILESCC1COC(c2ccc(C(N)CC(=O)O)cc2)=N1
InChIInChI=1S/C13H16N2O3/c1-8-7-18-13(15-8)10-4-2-9(3-5-10)11(14)6-12(16)17/h2-5,8,11H,6-7,14H2,1H3,(H,16,17)
InChIKeyBKCQSOGPTKZNAU-UHFFFAOYSA-N
XLogP1.33
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid (CID 117373607) is 3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid is CC1COC(c2ccc(C(N)CC(=O)O)cc2)=N1.
What is the InChIKey of 3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid?
The InChIKey is BKCQSOGPTKZNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-7-18-13(15-8)10-4-2-9(3-5-10)11(14)6-12(16)17/h2-5,8,11H,6-7,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid?
3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 117373607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).