(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid

C10H15NO5S — CID 168669478

IUPAC(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N1CC(CS)CC1=O
InChIInChI=1S/C10H15NO5S/c12-8-3-6(5-17)4-11(8)7(10(15)16)1-2-9(13)14/h6-7,17H,1-5H2,(H,13,14)(H,15,16)/t6?,7-/m0/s1
InChIKeyRXEKERXGABERTG-MLWJPKLSSA-N
MW261.30 g/mol
LogP0.08
Rot. Bonds6

About (2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid

(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid (PubChem CID 168669478) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is (2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid
PubChem CID168669478
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N1CC(CS)CC1=O
InChIInChI=1S/C10H15NO5S/c12-8-3-6(5-17)4-11(8)7(10(15)16)1-2-9(13)14/h6-7,17H,1-5H2,(H,13,14)(H,15,16)/t6?,7-/m0/s1
InChIKeyRXEKERXGABERTG-MLWJPKLSSA-N
XLogP0.08
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.08
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

2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168669302
2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid
CID 168669419
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168675018
(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-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanedioic acid
CID 168692750
(2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168666180
(2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid
CID 168661674
2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
CID 168669377
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybutanoic acid
CID 168655684
2-(4-methyl-2,6-dioxopiperidin-1-yl)pentanedioic acid
CID 62933790
(2R)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-sulfanylpropanoic acid
CID 168701722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid?
The IUPAC name of (2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid (CID 168669478) is (2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid is O=C(O)CC[C@@H](C(=O)O)N1CC(CS)CC1=O.
What is the InChIKey of (2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid?
The InChIKey is RXEKERXGABERTG-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H15NO5S/c12-8-3-6(5-17)4-11(8)7(10(15)16)1-2-9(13)14/h6-7,17H,1-5H2,(H,13,14)(H,15,16)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid?
(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid has a molecular weight of 261.30 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid is sourced from PubChem (CID 168669478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).