2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid

C13H13FN2O2S — CID 106490936

IUPAC2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid
SMILESNCC(Cc1nccs1)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O2S/c14-10-3-1-9(2-4-10)13(8-15,12(17)18)7-11-16-5-6-19-11/h1-6H,7-8,15H2,(H,17,18)
InChIKeyIYYXOKYNMSHTBO-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.81
Rot. Bonds5

About 2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid

2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 106490936) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID106490936
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid
SMILESNCC(Cc1nccs1)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O2S/c14-10-3-1-9(2-4-10)13(8-15,12(17)18)7-11-16-5-6-19-11/h1-6H,7-8,15H2,(H,17,18)
InChIKeyIYYXOKYNMSHTBO-UHFFFAOYSA-N
XLogP1.81
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid (CID 106490936) is 2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid is NCC(Cc1nccs1)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is IYYXOKYNMSHTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c14-10-3-1-9(2-4-10)13(8-15,12(17)18)7-11-16-5-6-19-11/h1-6H,7-8,15H2,(H,17,18).
What are the key properties of 2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid?
2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 106490936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).