3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid

C12H19N3O2S — CID 116966886

IUPAC3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid
SMILESCN1CCC(c2csc(C(N)CC(=O)O)n2)CC1
InChIInChI=1S/C12H19N3O2S/c1-15-4-2-8(3-5-15)10-7-18-12(14-10)9(13)6-11(16)17/h7-9H,2-6,13H2,1H3,(H,16,17)
InChIKeyCMOIVHNOMPXEAO-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.43
Rot. Bonds4

About 3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid

3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid (PubChem CID 116966886) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid
PubChem CID116966886
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid
SMILESCN1CCC(c2csc(C(N)CC(=O)O)n2)CC1
InChIInChI=1S/C12H19N3O2S/c1-15-4-2-8(3-5-15)10-7-18-12(14-10)9(13)6-11(16)17/h7-9H,2-6,13H2,1H3,(H,16,17)
InChIKeyCMOIVHNOMPXEAO-UHFFFAOYSA-N
XLogP1.43
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid (CID 116966886) is 3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid is CN1CCC(c2csc(C(N)CC(=O)O)n2)CC1.
What is the InChIKey of 3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is CMOIVHNOMPXEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-15-4-2-8(3-5-15)10-7-18-12(14-10)9(13)6-11(16)17/h7-9H,2-6,13H2,1H3,(H,16,17).
What are the key properties of 3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid?
3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 116966886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).