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

C16H24N4O3S — CID 122015587

IUPAC3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCc1cnc(SC2CCCC2)nc1
InChIInChI=1S/C16H24N4O3S/c1-20(9-7-14(21)22)16(23)17-8-6-12-10-18-15(19-11-12)24-13-4-2-3-5-13/h10-11,13H,2-9H2,1H3,(H,17,23)(H,21,22)
InChIKeyFHDMEHMGACKTMI-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.17
Rot. Bonds8

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

3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid (PubChem CID 122015587) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid
PubChem CID122015587
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCc1cnc(SC2CCCC2)nc1
InChIInChI=1S/C16H24N4O3S/c1-20(9-7-14(21)22)16(23)17-8-6-12-10-18-15(19-11-12)24-13-4-2-3-5-13/h10-11,13H,2-9H2,1H3,(H,17,23)(H,21,22)
InChIKeyFHDMEHMGACKTMI-UHFFFAOYSA-N
XLogP2.17
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid (CID 122015587) is 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCCc1cnc(SC2CCCC2)nc1.
What is the InChIKey of 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid?
The InChIKey is FHDMEHMGACKTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-20(9-7-14(21)22)16(23)17-8-6-12-10-18-15(19-11-12)24-13-4-2-3-5-13/h10-11,13H,2-9H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid?
3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid has a molecular weight of 352.46 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122015587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).