[2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate

C13H18N2O6S3 — CID 86298463

IUPAC[2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OC(=O)CSCC(=O)NC1CCSC1=O
InChIInChI=1S/C13H18N2O6S3/c1-7(16)14-9(4-22)12(19)21-11(18)6-23-5-10(17)15-8-2-3-24-13(8)20/h8-9,22H,2-6H2,1H3,(H,14,16)(H,15,17)/t8?,9-/m0/s1
InChIKeyCHFRIZCRLAXNRH-GKAPJAKFSA-N
MW394.50 g/mol
LogP-0.63
Rot. Bonds8

About [2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate

[2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 86298463) has the molecular formula C13H18N2O6S3 and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID86298463
Molecular FormulaC13H18N2O6S3
Molecular Weight394.50 g/mol
Exact Mass394.03
IUPAC Name[2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OC(=O)CSCC(=O)NC1CCSC1=O
InChIInChI=1S/C13H18N2O6S3/c1-7(16)14-9(4-22)12(19)21-11(18)6-23-5-10(17)15-8-2-3-24-13(8)20/h8-9,22H,2-6H2,1H3,(H,14,16)(H,15,17)/t8?,9-/m0/s1
InChIKeyCHFRIZCRLAXNRH-GKAPJAKFSA-N
XLogP-0.63
TPSA118.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of [2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate (CID 86298463) is [2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for [2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for [2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate is CC(=O)N[C@@H](CS)C(=O)OC(=O)CSCC(=O)NC1CCSC1=O.
What is the InChIKey of [2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is CHFRIZCRLAXNRH-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H18N2O6S3/c1-7(16)14-9(4-22)12(19)21-11(18)6-23-5-10(17)15-8-2-3-24-13(8)20/h8-9,22H,2-6H2,1H3,(H,14,16)(H,15,17)/t8?,9-/m0/s1.
What are the key properties of [2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate?
[2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 394.50 g/mol, XLogP of -0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 86298463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).