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

C13H19N3O3S — CID 62800180

IUPAC3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid
SMILESNc1nc(CC(=O)N2CCCCC2CCC(=O)O)cs1
InChIInChI=1S/C13H19N3O3S/c14-13-15-9(8-20-13)7-11(17)16-6-2-1-3-10(16)4-5-12(18)19/h8,10H,1-7H2,(H2,14,15)(H,18,19)
InChIKeyQCMMBZRLGQUNBI-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.51
Rot. Bonds5

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

3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid (PubChem CID 62800180) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid
PubChem CID62800180
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid
SMILESNc1nc(CC(=O)N2CCCCC2CCC(=O)O)cs1
InChIInChI=1S/C13H19N3O3S/c14-13-15-9(8-20-13)7-11(17)16-6-2-1-3-10(16)4-5-12(18)19/h8,10H,1-7H2,(H2,14,15)(H,18,19)
InChIKeyQCMMBZRLGQUNBI-UHFFFAOYSA-N
XLogP1.51
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634520
(2R)-1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 79034814
3-[(2R)-1-[2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124683577
3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 65199299
3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124699674
1-[4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one;dihydrochloride
CID 119467711
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
3-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-2-yl]propanoic acid
CID 62792156
2-(2-amino-1,3-thiazol-4-yl)-N-[(1-methylpiperidin-2-yl)methyl]acetamide
CID 55120129
2-(2-amino-1,3-thiazol-4-yl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 104967422
3-[(2S)-1-(3-thiophen-3-ylpropanoyl)piperidin-2-yl]propanoic acid
CID 124699593
4-[2-[(2S)-2-[2-(dimethylsulfamoylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-2-methyl-1,3-thiazole
CID 92634264

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid (CID 62800180) is 3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid is Nc1nc(CC(=O)N2CCCCC2CCC(=O)O)cs1.
What is the InChIKey of 3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid?
The InChIKey is QCMMBZRLGQUNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c14-13-15-9(8-20-13)7-11(17)16-6-2-1-3-10(16)4-5-12(18)19/h8,10H,1-7H2,(H2,14,15)(H,18,19).
What are the key properties of 3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid?
3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 62800180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).