(2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid

C9H14N2O5S2 — CID 168669128

IUPAC(2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N2CC(CS)CC2=O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C9H14N2O5S2/c1-5-8(9(13)11(5)18(14,15)16)10-3-6(4-17)2-7(10)12/h5-6,8,17H,2-4H2,1H3,(H,14,15,16)/t5-,6?,8-/m0/s1
InChIKeyRFXZYIUDLIJGEY-MMFDLBQYSA-N
MW294.35 g/mol
LogP-0.83
Rot. Bonds3

About (2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid

(2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid (PubChem CID 168669128) has the molecular formula C9H14N2O5S2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid
PubChem CID168669128
Molecular FormulaC9H14N2O5S2
Molecular Weight294.35 g/mol
Exact Mass294.03
IUPAC Name(2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N2CC(CS)CC2=O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C9H14N2O5S2/c1-5-8(9(13)11(5)18(14,15)16)10-3-6(4-17)2-7(10)12/h5-6,8,17H,2-4H2,1H3,(H,14,15,16)/t5-,6?,8-/m0/s1
InChIKeyRFXZYIUDLIJGEY-MMFDLBQYSA-N
XLogP-0.83
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid (CID 168669128) is (2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid is C[C@H]1[C@H](N2CC(CS)CC2=O)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid?
The InChIKey is RFXZYIUDLIJGEY-MMFDLBQYSA-N. The full InChI is InChI=1S/C9H14N2O5S2/c1-5-8(9(13)11(5)18(14,15)16)10-3-6(4-17)2-7(10)12/h5-6,8,17H,2-4H2,1H3,(H,14,15,16)/t5-,6?,8-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid?
(2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid has a molecular weight of 294.35 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-4-oxo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]azetidine-1-sulfonic acid is sourced from PubChem (CID 168669128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).