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

C17H26N4O3S — CID 122015589

IUPAC3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCc1cnc(SC2CCCC2)nc1)C(=O)O
InChIInChI=1S/C17H26N4O3S/c1-12(15(22)23)11-21(2)17(24)18-8-7-13-9-19-16(20-10-13)25-14-5-3-4-6-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyRCBGQYSSZMFARN-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.42
Rot. Bonds8

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

3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122015589) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122015589
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCc1cnc(SC2CCCC2)nc1)C(=O)O
InChIInChI=1S/C17H26N4O3S/c1-12(15(22)23)11-21(2)17(24)18-8-7-13-9-19-16(20-10-13)25-14-5-3-4-6-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyRCBGQYSSZMFARN-UHFFFAOYSA-N
XLogP2.42
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.42
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]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122015589) is 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCCc1cnc(SC2CCCC2)nc1)C(=O)O.
What is the InChIKey of 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is RCBGQYSSZMFARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-12(15(22)23)11-21(2)17(24)18-8-7-13-9-19-16(20-10-13)25-14-5-3-4-6-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,18,24)(H,22,23).
What are the key properties of 3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 366.49 g/mol, XLogP of 2.42, 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]-2-methylpropanoic acid is sourced from PubChem (CID 122015589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).