3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid

C15H25NO3S — CID 124596541

IUPAC3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)CC1CCSCC1
InChIInChI=1S/C15H25NO3S/c17-14(11-12-6-9-20-10-7-12)16-8-2-1-3-13(16)4-5-15(18)19/h12-13H,1-11H2,(H,18,19)/t13-/m0/s1
InChIKeyLIHDNUFDZCYVSQ-ZDUSSCGKSA-N
MW299.44 g/mol
LogP2.77
Rot. Bonds5

About 3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid

3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid (PubChem CID 124596541) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid
PubChem CID124596541
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)CC1CCSCC1
InChIInChI=1S/C15H25NO3S/c17-14(11-12-6-9-20-10-7-12)16-8-2-1-3-13(16)4-5-15(18)19/h12-13H,1-11H2,(H,18,19)/t13-/m0/s1
InChIKeyLIHDNUFDZCYVSQ-ZDUSSCGKSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124512417
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]acetic acid
CID 61370257
3-[1-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]piperidin-2-yl]propanoic acid
CID 62216258
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
3-[1-[3-(cyclopropylamino)propanoyl]piperidin-2-yl]propanoic acid
CID 62216026
3-[(2S)-1-(2-cyclohexyloxyacetyl)piperidin-2-yl]propanoic acid
CID 124699624
3-[1-(2-ethoxyacetyl)piperidin-2-yl]propanoic acid
CID 62217281
3-(thian-4-yl)propanoic acid
CID 82411342
1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid
CID 62216603

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid (CID 124596541) is 3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid is O=C(O)CC[C@@H]1CCCCN1C(=O)CC1CCSCC1.
What is the InChIKey of 3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid?
The InChIKey is LIHDNUFDZCYVSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25NO3S/c17-14(11-12-6-9-20-10-7-12)16-8-2-1-3-13(16)4-5-15(18)19/h12-13H,1-11H2,(H,18,19)/t13-/m0/s1.
What are the key properties of 3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid?
3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 299.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124596541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).