2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid

C8H13NO5S — CID 106668266

IUPAC2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C8H13NO5S/c10-5-1-9(2-6(5)11)7(12)3-15-4-8(13)14/h5-6,10-11H,1-4H2,(H,13,14)
InChIKeyMTLBJOPPODJKHP-UHFFFAOYSA-N
MW235.26 g/mol
LogP-1.63
Rot. Bonds4

About 2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 106668266) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID106668266
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C8H13NO5S/c10-5-1-9(2-6(5)11)7(12)3-15-4-8(13)14/h5-6,10-11H,1-4H2,(H,13,14)
InChIKeyMTLBJOPPODJKHP-UHFFFAOYSA-N
XLogP-1.63
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid
CID 114543531
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247
1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
CID 106671457
2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106671630
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone
CID 106671765
2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 104569524
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951851
2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 104569935
2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 113427775
2-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]sulfanylacetic acid
CID 102743099
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid
CID 104569543
2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 115572419

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid (CID 106668266) is 2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CC(O)C(O)C1.
What is the InChIKey of 2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is MTLBJOPPODJKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c10-5-1-9(2-6(5)11)7(12)3-15-4-8(13)14/h5-6,10-11H,1-4H2,(H,13,14).
What are the key properties of 2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 235.26 g/mol, XLogP of -1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 106668266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).