(2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid

C11H16N2O6S2 — CID 168665799

IUPAC(2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESCC(=O)SCC1CC(=O)N([C@@H]2C(=O)N(S(=O)(=O)O)[C@H]2C)C1
InChIInChI=1S/C11H16N2O6S2/c1-6-10(11(16)13(6)21(17,18)19)12-4-8(3-9(12)15)5-20-7(2)14/h6,8,10H,3-5H2,1-2H3,(H,17,18,19)/t6-,8?,10-/m0/s1
InChIKeyNIPLJQLEYPZYHA-MIPGHLFESA-N
MW336.39 g/mol
LogP-0.48
Rot. Bonds4

About (2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 168665799) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid
PubChem CID168665799
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name(2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESCC(=O)SCC1CC(=O)N([C@@H]2C(=O)N(S(=O)(=O)O)[C@H]2C)C1
InChIInChI=1S/C11H16N2O6S2/c1-6-10(11(16)13(6)21(17,18)19)12-4-8(3-9(12)15)5-20-7(2)14/h6,8,10H,3-5H2,1-2H3,(H,17,18,19)/t6-,8?,10-/m0/s1
InChIKeyNIPLJQLEYPZYHA-MIPGHLFESA-N
XLogP-0.48
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 168665799) is (2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid is CC(=O)SCC1CC(=O)N([C@@H]2C(=O)N(S(=O)(=O)O)[C@H]2C)C1.
What is the InChIKey of (2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is NIPLJQLEYPZYHA-MIPGHLFESA-N. The full InChI is InChI=1S/C11H16N2O6S2/c1-6-10(11(16)13(6)21(17,18)19)12-4-8(3-9(12)15)5-20-7(2)14/h6,8,10H,3-5H2,1-2H3,(H,17,18,19)/t6-,8?,10-/m0/s1.
What are the key properties of (2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid?
(2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 336.39 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 168665799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).