3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

C8H14N2O4S — CID 43082840

IUPAC3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCNC(=O)NC(=O)C(C)SCCC(=O)O
InChIInChI=1S/C8H14N2O4S/c1-5(15-4-3-6(11)12)7(13)10-8(14)9-2/h5H,3-4H2,1-2H3,(H,11,12)(H2,9,10,13,14)
InChIKeyGDKHOPYQVDJZJW-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.04
Rot. Bonds5

About 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (PubChem CID 43082840) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
PubChem CID43082840
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCNC(=O)NC(=O)C(C)SCCC(=O)O
InChIInChI=1S/C8H14N2O4S/c1-5(15-4-3-6(11)12)7(13)10-8(14)9-2/h5H,3-4H2,1-2H3,(H,11,12)(H2,9,10,13,14)
InChIKeyGDKHOPYQVDJZJW-UHFFFAOYSA-N
XLogP0.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (CID 43082840) is 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is CNC(=O)NC(=O)C(C)SCCC(=O)O.
What is the InChIKey of 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The InChIKey is GDKHOPYQVDJZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-5(15-4-3-6(11)12)7(13)10-8(14)9-2/h5H,3-4H2,1-2H3,(H,11,12)(H2,9,10,13,14).
What are the key properties of 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid has a molecular weight of 234.28 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43082840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).