4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid

C16H24N4O3S — CID 122015584

IUPAC4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCCc1cnc(SC2CCCC2)nc1
InChIInChI=1S/C16H24N4O3S/c21-14(22)6-3-8-17-15(23)18-9-7-12-10-19-16(20-11-12)24-13-4-1-2-5-13/h10-11,13H,1-9H2,(H,21,22)(H2,17,18,23)
InChIKeyXUPAFZLNBOEZIP-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.22
Rot. Bonds9

About 4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid

4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 122015584) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid
PubChem CID122015584
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCCc1cnc(SC2CCCC2)nc1
InChIInChI=1S/C16H24N4O3S/c21-14(22)6-3-8-17-15(23)18-9-7-12-10-19-16(20-11-12)24-13-4-1-2-5-13/h10-11,13H,1-9H2,(H,21,22)(H2,17,18,23)
InChIKeyXUPAFZLNBOEZIP-UHFFFAOYSA-N
XLogP2.22
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-3-sulfanylpropanamide
CID 177680791
2-[4-(Cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]acetic acid
CID 153631202
4-Amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
CID 64695488
4-[(2-Ethylsulfanyl-pyrimidin-5-ylmethyl)-amino]-butyric acid
CID 102536092
1-[2-(2-Cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122015582
3-[2-(2-Cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]propanoic acid
CID 122015583
1-[2-(2-Cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015585
3-[2-(2-Cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]propanoic acid
CID 122015587
1-[2-(2-Cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122015588
3-[2-(2-Cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122015589
1-[2-(2-Cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122015590
1-[2-(2-Cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123973

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid (CID 122015584) is 4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCCc1cnc(SC2CCCC2)nc1.
What is the InChIKey of 4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is XUPAFZLNBOEZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c21-14(22)6-3-8-17-15(23)18-9-7-12-10-19-16(20-11-12)24-13-4-1-2-5-13/h10-11,13H,1-9H2,(H,21,22)(H2,17,18,23).
What are the key properties of 4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid?
4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 352.46 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122015584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).