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

C9H15NO4S — CID 168669448

IUPAC3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CC(O)CN1CC(CS)CC1=O
InChIInChI=1S/C9H15NO4S/c11-7(2-9(13)14)4-10-3-6(5-15)1-8(10)12/h6-7,11,15H,1-5H2,(H,13,14)
InChIKeyIVHDJPPFTRQQLF-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.40
Rot. Bonds5

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

3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 168669448) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID168669448
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CC(O)CN1CC(CS)CC1=O
InChIInChI=1S/C9H15NO4S/c11-7(2-9(13)14)4-10-3-6(5-15)1-8(10)12/h6-7,11,15H,1-5H2,(H,13,14)
InChIKeyIVHDJPPFTRQQLF-UHFFFAOYSA-N
XLogP-0.40
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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

4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-hydroxybutanoic acid
CID 168658977
1-[(2R)-2,3-dihydroxypropyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669465
3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid
CID 168692793
1-(2-aminopropyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669215
(2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707868
1-(2-hydroxybutyl)-4-methylpyrrolidin-2-one
CID 63100793
3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
CID 168669110
(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid
CID 168669478
[1-(3-amino-2-hydroxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681848
1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670896
1-[2-hydroxy-3-(methylamino)propyl]-4-propylpyrrolidin-2-one
CID 104511593
1-[2-[methyl(propan-2-yl)amino]ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669654

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid (CID 168669448) is 3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid is O=C(O)CC(O)CN1CC(CS)CC1=O.
What is the InChIKey of 3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is IVHDJPPFTRQQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c11-7(2-9(13)14)4-10-3-6(5-15)1-8(10)12/h6-7,11,15H,1-5H2,(H,13,14).
What are the key properties of 3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid?
3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 233.29 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 168669448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).