2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid

C14H23N3O2S — CID 82310458

IUPAC2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCC(CN(CCN1CCCCC1)c1nccs1)C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-12(13(18)19)11-17(14-15-5-10-20-14)9-8-16-6-3-2-4-7-16/h5,10,12H,2-4,6-9,11H2,1H3,(H,18,19)
InChIKeySSQDTADBANSSNL-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.16
Rot. Bonds7

About 2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid

2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 82310458) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID82310458
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCC(CN(CCN1CCCCC1)c1nccs1)C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-12(13(18)19)11-17(14-15-5-10-20-14)9-8-16-6-3-2-4-7-16/h5,10,12H,2-4,6-9,11H2,1H3,(H,18,19)
InChIKeySSQDTADBANSSNL-UHFFFAOYSA-N
XLogP2.16
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid (CID 82310458) is 2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid is CC(CN(CCN1CCCCC1)c1nccs1)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is SSQDTADBANSSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-12(13(18)19)11-17(14-15-5-10-20-14)9-8-16-6-3-2-4-7-16/h5,10,12H,2-4,6-9,11H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid?
2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82310458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).