4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid

C11H16N2O3S2 — CID 43646106

IUPAC4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-17-4-3-9(10(14)15)13-11(16)12-6-8-2-5-18-7-8/h2,5,7,9H,3-4,6H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyHUQBTFBSTWNGLX-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.75
Rot. Bonds7

About 4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid

4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid (PubChem CID 43646106) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
PubChem CID43646106
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-17-4-3-9(10(14)15)13-11(16)12-6-8-2-5-18-7-8/h2,5,7,9H,3-4,6H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyHUQBTFBSTWNGLX-UHFFFAOYSA-N
XLogP1.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid (CID 43646106) is 4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid is CSCCC(NC(=O)NCc1ccsc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is HUQBTFBSTWNGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-17-4-3-9(10(14)15)13-11(16)12-6-8-2-5-18-7-8/h2,5,7,9H,3-4,6H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 43646106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).