3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid

C9H12N2O3S — CID 43811172

IUPAC3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid
SMILESCNC(=O)NC(CC(=O)O)c1ccsc1
InChIInChI=1S/C9H12N2O3S/c1-10-9(14)11-7(4-8(12)13)6-2-3-15-5-6/h2-3,5,7H,4H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyXXTNCMCNGMKSTN-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.19
Rot. Bonds4

About 3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid

3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid (PubChem CID 43811172) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid
PubChem CID43811172
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid
SMILESCNC(=O)NC(CC(=O)O)c1ccsc1
InChIInChI=1S/C9H12N2O3S/c1-10-9(14)11-7(4-8(12)13)6-2-3-15-5-6/h2-3,5,7H,4H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyXXTNCMCNGMKSTN-UHFFFAOYSA-N
XLogP1.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid (CID 43811172) is 3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid is CNC(=O)NC(CC(=O)O)c1ccsc1.
What is the InChIKey of 3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid?
The InChIKey is XXTNCMCNGMKSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-10-9(14)11-7(4-8(12)13)6-2-3-15-5-6/h2-3,5,7H,4H2,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid?
3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylcarbamoylamino)-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 43811172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).