3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid

C9H15NO4S — CID 168669110

IUPAC3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC(O)C(C(=O)O)N1CC(CS)CC1=O
InChIInChI=1S/C9H15NO4S/c1-5(11)8(9(13)14)10-3-6(4-15)2-7(10)12/h5-6,8,11,15H,2-4H2,1H3,(H,13,14)
InChIKeyZSLQFSRYPUEYHG-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.40
Rot. Bonds4

About 3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid

3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 168669110) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID168669110
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC(O)C(C(=O)O)N1CC(CS)CC1=O
InChIInChI=1S/C9H15NO4S/c1-5(11)8(9(13)14)10-3-6(4-15)2-7(10)12/h5-6,8,11,15H,2-4H2,1H3,(H,13,14)
InChIKeyZSLQFSRYPUEYHG-UHFFFAOYSA-N
XLogP-0.40
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-hydroxybutanoic acid
CID 168698683
(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid
CID 168669478
3-hydroxy-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)butanoic acid
CID 168716351
(2S,3S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-hydroxybutanoic acid
CID 168713040
2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168669302
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168698750
(2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid
CID 168506448
2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid
CID 168669419
(2R,3S)-3-methyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680118
(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707525
2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
CID 168669377
1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669215

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid (CID 168669110) is 3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid is CC(O)C(C(=O)O)N1CC(CS)CC1=O.
What is the InChIKey of 3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is ZSLQFSRYPUEYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-5(11)8(9(13)14)10-3-6(4-15)2-7(10)12/h5-6,8,11,15H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid?
3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 233.29 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 168669110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).