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

C8H13NO6S2 — CID 168669419

IUPAC2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid
SMILESO=C(O)C(CS(=O)(=O)O)N1CC(CS)CC1=O
InChIInChI=1S/C8H13NO6S2/c10-7-1-5(3-16)2-9(7)6(8(11)12)4-17(13,14)15/h5-6,16H,1-4H2,(H,11,12)(H,13,14,15)
InChIKeyAKDMDPAYACIBEK-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.89
Rot. Bonds5

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

2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid (PubChem CID 168669419) has the molecular formula C8H13NO6S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid
PubChem CID168669419
Molecular FormulaC8H13NO6S2
Molecular Weight283.33 g/mol
Exact Mass283.02
IUPAC Name2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid
SMILESO=C(O)C(CS(=O)(=O)O)N1CC(CS)CC1=O
InChIInChI=1S/C8H13NO6S2/c10-7-1-5(3-16)2-9(7)6(8(11)12)4-17(13,14)15/h5-6,16H,1-4H2,(H,11,12)(H,13,14,15)
InChIKeyAKDMDPAYACIBEK-UHFFFAOYSA-N
XLogP-0.89
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-sulfopropanoic acid
CID 168658950
(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid
CID 168669478
2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168669302
(2R)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-sulfanylpropanoic acid
CID 168698989
3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
CID 168669110
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanedioic acid
CID 168680383
(2S)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680303
(2R)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-sulfanylpropanoic acid
CID 168701722
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168680298
(2S)-2-[(4S)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 67365791
(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 59650074

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid?
The IUPAC name of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid (CID 168669419) is 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid?
The canonical SMILES for 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid is O=C(O)C(CS(=O)(=O)O)N1CC(CS)CC1=O.
What is the InChIKey of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid?
The InChIKey is AKDMDPAYACIBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6S2/c10-7-1-5(3-16)2-9(7)6(8(11)12)4-17(13,14)15/h5-6,16H,1-4H2,(H,11,12)(H,13,14,15).
What are the key properties of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid?
2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid has a molecular weight of 283.33 g/mol, XLogP of -0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid is sourced from PubChem (CID 168669419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).