1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C13H18N2O8S3 — CID 168738459

IUPAC1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESC=C(C)C(=O)NCCSSCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H18N2O8S3/c1-8(2)12(18)14-4-6-25-24-5-3-11(17)23-15-10(16)7-9(13(15)19)26(20,21)22/h9H,1,3-7H2,2H3,(H,14,18)(H,20,21,22)
InChIKeyBHWPIUBPGBPKRQ-UHFFFAOYSA-N
MW426.49 g/mol
LogP-0.08
Rot. Bonds10

About 1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 168738459) has the molecular formula C13H18N2O8S3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID168738459
Molecular FormulaC13H18N2O8S3
Molecular Weight426.49 g/mol
Exact Mass426.02
IUPAC Name1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESC=C(C)C(=O)NCCSSCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C13H18N2O8S3/c1-8(2)12(18)14-4-6-25-24-5-3-11(17)23-15-10(16)7-9(13(15)19)26(20,21)22/h9H,1,3-7H2,2H3,(H,14,18)(H,20,21,22)
InChIKeyBHWPIUBPGBPKRQ-UHFFFAOYSA-N
XLogP-0.08
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-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 1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 168738459) is 1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is C=C(C)C(=O)NCCSSCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is BHWPIUBPGBPKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O8S3/c1-8(2)12(18)14-4-6-25-24-5-3-11(17)23-15-10(16)7-9(13(15)19)26(20,21)22/h9H,1,3-7H2,2H3,(H,14,18)(H,20,21,22).
What are the key properties of 1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 426.49 g/mol, XLogP of -0.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 168738459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).