2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid

C13H13FN2O3S — CID 43414263

IUPAC2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid
SMILESNC(CSCc1coc(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C13H13FN2O3S/c14-9-3-1-8(2-4-9)12-16-10(5-19-12)6-20-7-11(15)13(17)18/h1-5,11H,6-7,15H2,(H,17,18)
InChIKeyPUDQWWFPAOTXCE-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.13
Rot. Bonds6

About 2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid

2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid (PubChem CID 43414263) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid
PubChem CID43414263
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid
SMILESNC(CSCc1coc(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C13H13FN2O3S/c14-9-3-1-8(2-4-9)12-16-10(5-19-12)6-20-7-11(15)13(17)18/h1-5,11H,6-7,15H2,(H,17,18)
InChIKeyPUDQWWFPAOTXCE-UHFFFAOYSA-N
XLogP2.13
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid (CID 43414263) is 2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid is NC(CSCc1coc(-c2ccc(F)cc2)n1)C(=O)O.
What is the InChIKey of 2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid?
The InChIKey is PUDQWWFPAOTXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c14-9-3-1-8(2-4-9)12-16-10(5-19-12)6-20-7-11(15)13(17)18/h1-5,11H,6-7,15H2,(H,17,18).
What are the key properties of 2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid?
2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43414263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).