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

C14H21N3O3S — CID 83199708

IUPAC2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)NCc2nccs2)C1
InChIInChI=1S/C14H21N3O3S/c1-14(2,12(18)19)10-4-3-6-17(9-10)13(20)16-8-11-15-5-7-21-11/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyITXSYFKKXOUKQT-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.18
Rot. Bonds4

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

2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid (PubChem CID 83199708) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid
PubChem CID83199708
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)NCc2nccs2)C1
InChIInChI=1S/C14H21N3O3S/c1-14(2,12(18)19)10-4-3-6-17(9-10)13(20)16-8-11-15-5-7-21-11/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyITXSYFKKXOUKQT-UHFFFAOYSA-N
XLogP2.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid (CID 83199708) is 2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(C(=O)NCc2nccs2)C1.
What is the InChIKey of 2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid?
The InChIKey is ITXSYFKKXOUKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-14(2,12(18)19)10-4-3-6-17(9-10)13(20)16-8-11-15-5-7-21-11/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid has a molecular weight of 311.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83199708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).