2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

C9H16N2O4S — CID 43082895

IUPAC2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCCNC(=O)NC(=O)C(C)SC(C)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-4-10-9(15)11-7(12)5(2)16-6(3)8(13)14/h5-6H,4H2,1-3H3,(H,13,14)(H2,10,11,12,15)
InChIKeyUEORTKQMLURHFE-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.43
Rot. Bonds5

About 2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (PubChem CID 43082895) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
PubChem CID43082895
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCCNC(=O)NC(=O)C(C)SC(C)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-4-10-9(15)11-7(12)5(2)16-6(3)8(13)14/h5-6H,4H2,1-3H3,(H,13,14)(H2,10,11,12,15)
InChIKeyUEORTKQMLURHFE-UHFFFAOYSA-N
XLogP0.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (CID 43082895) is 2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is CCNC(=O)NC(=O)C(C)SC(C)C(=O)O.
What is the InChIKey of 2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The InChIKey is UEORTKQMLURHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-4-10-9(15)11-7(12)5(2)16-6(3)8(13)14/h5-6H,4H2,1-3H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid has a molecular weight of 248.30 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43082895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).