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

C14H14F2N2O2S — CID 106490384

IUPAC2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
SMILESCc1ncc(CC(CN)(C(=O)O)c2cc(F)cc(F)c2)s1
InChIInChI=1S/C14H14F2N2O2S/c1-8-18-6-12(21-8)5-14(7-17,13(19)20)9-2-10(15)4-11(16)3-9/h2-4,6H,5,7,17H2,1H3,(H,19,20)
InChIKeyBDBXOTWTLWCJKU-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.25
Rot. Bonds5

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

2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid (PubChem CID 106490384) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
PubChem CID106490384
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
SMILESCc1ncc(CC(CN)(C(=O)O)c2cc(F)cc(F)c2)s1
InChIInChI=1S/C14H14F2N2O2S/c1-8-18-6-12(21-8)5-14(7-17,13(19)20)9-2-10(15)4-11(16)3-9/h2-4,6H,5,7,17H2,1H3,(H,19,20)
InChIKeyBDBXOTWTLWCJKU-UHFFFAOYSA-N
XLogP2.25
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid (CID 106490384) is 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid is Cc1ncc(CC(CN)(C(=O)O)c2cc(F)cc(F)c2)s1.
What is the InChIKey of 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
The InChIKey is BDBXOTWTLWCJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-8-18-6-12(21-8)5-14(7-17,13(19)20)9-2-10(15)4-11(16)3-9/h2-4,6H,5,7,17H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid has a molecular weight of 312.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 106490384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).