3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid

C15H22N4O3S — CID 122015583

IUPAC3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCc1cnc(SC2CCCC2)nc1
InChIInChI=1S/C15H22N4O3S/c20-13(21)6-8-17-14(22)16-7-5-11-9-18-15(19-10-11)23-12-3-1-2-4-12/h9-10,12H,1-8H2,(H,20,21)(H2,16,17,22)
InChIKeyHJCBIPJSXMDZPP-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.83
Rot. Bonds8

About 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid

3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 122015583) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid
PubChem CID122015583
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCc1cnc(SC2CCCC2)nc1
InChIInChI=1S/C15H22N4O3S/c20-13(21)6-8-17-14(22)16-7-5-11-9-18-15(19-10-11)23-12-3-1-2-4-12/h9-10,12H,1-8H2,(H,20,21)(H2,16,17,22)
InChIKeyHJCBIPJSXMDZPP-UHFFFAOYSA-N
XLogP1.83
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid (CID 122015583) is 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCCc1cnc(SC2CCCC2)nc1.
What is the InChIKey of 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is HJCBIPJSXMDZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c20-13(21)6-8-17-14(22)16-7-5-11-9-18-15(19-10-11)23-12-3-1-2-4-12/h9-10,12H,1-8H2,(H,20,21)(H2,16,17,22).
What are the key properties of 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid?
3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 338.43 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122015583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).