5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid

C11H20N2O5S — CID 113495133

IUPAC5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
SMILESCCS(=O)CCNC(=O)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C11H20N2O5S/c1-2-19(17)6-5-12-11(16)13-7-8-3-4-9(18-8)10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeySKIVFMSJUFQGPR-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.31
Rot. Bonds7

About 5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid

5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid (PubChem CID 113495133) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
PubChem CID113495133
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
SMILESCCS(=O)CCNC(=O)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C11H20N2O5S/c1-2-19(17)6-5-12-11(16)13-7-8-3-4-9(18-8)10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeySKIVFMSJUFQGPR-UHFFFAOYSA-N
XLogP-0.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 80612893
5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid
CID 106038884
5-[[(2-ethylcyclopropyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
CID 114108984
(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylic acid
CID 96837502
5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 113457975
5-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]oxolane-2-carboxylic acid
CID 82938900
5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 106330184
5-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 102962024
1-(2-ethylsulfinylethyl)-3-methylurea
CID 115645018
5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688981
5-[(cyclopropylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103231164
5-[[(1-methylpyrazol-3-yl)methylcarbamoylamino]methyl]oxolane-2-carboxylic acid
CID 82874206

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid (CID 113495133) is 5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid is CCS(=O)CCNC(=O)NCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
The InChIKey is SKIVFMSJUFQGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-2-19(17)6-5-12-11(16)13-7-8-3-4-9(18-8)10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of -0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 113495133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).