4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid

C11H18N2O5S2 — CID 82906389

IUPAC4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESO=C(CN1CCSCC1C(=O)O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O5S2/c14-10(12-8-1-4-20(17,18)7-8)5-13-2-3-19-6-9(13)11(15)16/h8-9H,1-7H2,(H,12,14)(H,15,16)
InChIKeyLIUKDAVMWQVELQ-UHFFFAOYSA-N
MW322.41 g/mol
LogP-1.21
Rot. Bonds4

About 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid

4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906389) has the molecular formula C11H18N2O5S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
PubChem CID82906389
Molecular FormulaC11H18N2O5S2
Molecular Weight322.41 g/mol
Exact Mass322.07
IUPAC Name4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESO=C(CN1CCSCC1C(=O)O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O5S2/c14-10(12-8-1-4-20(17,18)7-8)5-13-2-3-19-6-9(13)11(15)16/h8-9H,1-7H2,(H,12,14)(H,15,16)
InChIKeyLIUKDAVMWQVELQ-UHFFFAOYSA-N
XLogP-1.21
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441841
4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904143
N-(1,1-dioxothiolan-3-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942456
N-(1,1-dioxothiolan-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 51170868
N-(1,1-dioxothiolan-3-yl)-2-(2-methylpiperazin-1-yl)acetamide
CID 62672633
N-(1,1-dioxothiolan-3-yl)-2-thiomorpholin-3-ylacetamide
CID 66422198
4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906097
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
(2R)-1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78923190
N-(1,1-dioxothiolan-3-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107225582
4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid
CID 82905474
N-(1,1-dioxothiolan-3-yl)-2-[2-(1,1-dioxothiolan-3-yl)hydrazinyl]acetamide
CID 18801502

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid (CID 82906389) is 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid is O=C(CN1CCSCC1C(=O)O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is LIUKDAVMWQVELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S2/c14-10(12-8-1-4-20(17,18)7-8)5-13-2-3-19-6-9(13)11(15)16/h8-9H,1-7H2,(H,12,14)(H,15,16).
What are the key properties of 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of -1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).