ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate

C19H28N2O6S — CID 73069903

IUPACethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)C(O)C(O)C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C19H28N2O6S/c1-2-27-15(22)12-13-6-9-21(10-7-13)19(26)17(24)16(23)18(25)20-8-5-14-4-3-11-28-14/h3-4,11,13,16-17,23-24H,2,5-10,12H2,1H3,(H,20,25)
InChIKeyZKCMSKBYSWEOJB-UHFFFAOYSA-N
MW412.51 g/mol
LogP0.32
Rot. Bonds9

About ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate

ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate (PubChem CID 73069903) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate
PubChem CID73069903
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Nameethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)C(O)C(O)C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C19H28N2O6S/c1-2-27-15(22)12-13-6-9-21(10-7-13)19(26)17(24)16(23)18(25)20-8-5-14-4-3-11-28-14/h3-4,11,13,16-17,23-24H,2,5-10,12H2,1H3,(H,20,25)
InChIKeyZKCMSKBYSWEOJB-UHFFFAOYSA-N
XLogP0.32
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate
CID 58751833
2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-(2-thiophen-2-ylethyl)butanamide
CID 143155083
2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)butanamide;ethane
CID 143155568
ethyl 2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetate
CID 10849452
ethyl 2-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetate
CID 10588916
ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
CID 103235530
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
1-[(2S)-2-amino-3-methylbutanoyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide;hydrochloride
CID 119308575
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039633
(2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 143153799
(2R,3R)-4-[(2R)-2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylmethyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 143155603
tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730080

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate (CID 73069903) is ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(C(=O)C(O)C(O)C(=O)NCCc2cccs2)CC1.
What is the InChIKey of ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate?
The InChIKey is ZKCMSKBYSWEOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-2-27-15(22)12-13-6-9-21(10-7-13)19(26)17(24)16(23)18(25)20-8-5-14-4-3-11-28-14/h3-4,11,13,16-17,23-24H,2,5-10,12H2,1H3,(H,20,25).
What are the key properties of ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate?
ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate has a molecular weight of 412.51 g/mol, XLogP of 0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 73069903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).