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

C20H30N2O6S — CID 58751833

IUPACethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate
SMILESCCOC(=O)CCC1CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C20H30N2O6S/c1-2-28-16(23)6-5-14-8-11-22(12-9-14)20(27)18(25)17(24)19(26)21-10-7-15-4-3-13-29-15/h3-4,13-14,17-18,24-25H,2,5-12H2,1H3,(H,21,26)/t17-,18-/m1/s1
InChIKeyNBYZKUKJBKSZBM-QZTJIDSGSA-N
MW426.54 g/mol
LogP0.71
Rot. Bonds10

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

ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate (PubChem CID 58751833) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate
PubChem CID58751833
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Nameethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate
SMILESCCOC(=O)CCC1CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C20H30N2O6S/c1-2-28-16(23)6-5-14-8-11-22(12-9-14)20(27)18(25)17(24)19(26)21-10-7-15-4-3-13-29-15/h3-4,13-14,17-18,24-25H,2,5-12H2,1H3,(H,21,26)/t17-,18-/m1/s1
InChIKeyNBYZKUKJBKSZBM-QZTJIDSGSA-N
XLogP0.71
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate
CID 73069903
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-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
(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
ethyl 4-oxo-4-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]amino]butanoate
CID 108565657
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
ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
CID 103235530
tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730080
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111749969

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate (CID 58751833) is ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate is CCOC(=O)CCC1CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cccs2)CC1.
What is the InChIKey of ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate?
The InChIKey is NBYZKUKJBKSZBM-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-2-28-16(23)6-5-14-8-11-22(12-9-14)20(27)18(25)17(24)19(26)21-10-7-15-4-3-13-29-15/h3-4,13-14,17-18,24-25H,2,5-12H2,1H3,(H,21,26)/t17-,18-/m1/s1.
What are the key properties of ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate?
ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate has a molecular weight of 426.54 g/mol, XLogP of 0.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 58751833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).