2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid

C14H15FN2O2S — CID 106490480

IUPAC2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
SMILESCc1ncc(CC(CN)(C(=O)O)c2cccc(F)c2)s1
InChIInChI=1S/C14H15FN2O2S/c1-9-17-7-12(20-9)6-14(8-16,13(18)19)10-3-2-4-11(15)5-10/h2-5,7H,6,8,16H2,1H3,(H,18,19)
InChIKeyVDXJNJCGDDDORR-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.11
Rot. Bonds5

About 2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid

2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid (PubChem CID 106490480) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
PubChem CID106490480
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
SMILESCc1ncc(CC(CN)(C(=O)O)c2cccc(F)c2)s1
InChIInChI=1S/C14H15FN2O2S/c1-9-17-7-12(20-9)6-14(8-16,13(18)19)10-3-2-4-11(15)5-10/h2-5,7H,6,8,16H2,1H3,(H,18,19)
InChIKeyVDXJNJCGDDDORR-UHFFFAOYSA-N
XLogP2.11
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid (CID 106490480) is 2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid is Cc1ncc(CC(CN)(C(=O)O)c2cccc(F)c2)s1.
What is the InChIKey of 2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
The InChIKey is VDXJNJCGDDDORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-9-17-7-12(20-9)6-14(8-16,13(18)19)10-3-2-4-11(15)5-10/h2-5,7H,6,8,16H2,1H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 106490480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).