2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid

C13H25NO3S — CID 79587670

IUPAC2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC1CCSCCO
InChIInChI=1S/C13H25NO3S/c1-2-7-14-13(12(16)17)6-3-4-11(13)5-9-18-10-8-15/h11,14-15H,2-10H2,1H3,(H,16,17)
InChIKeyOYIAFOHSXJVWBT-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.73
Rot. Bonds9

About 2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid

2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid (PubChem CID 79587670) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
PubChem CID79587670
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC1CCSCCO
InChIInChI=1S/C13H25NO3S/c1-2-7-14-13(12(16)17)6-3-4-11(13)5-9-18-10-8-15/h11,14-15H,2-10H2,1H3,(H,16,17)
InChIKeyOYIAFOHSXJVWBT-UHFFFAOYSA-N
XLogP1.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylsulfanylethyl)-1-(propylamino)cyclopentane-1-carboxamide
CID 79588009
methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate
CID 79586956
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79582454
1-(ethylamino)-2-[2-(2-methoxyethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79586535
2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79582767
2-[2-[methyl(propan-2-yl)amino]ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79577889
2-[2-(4-methylpiperidin-1-yl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79577082
2-[2-[methyl(3-methylbutan-2-yl)amino]ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79566081
2-[2-[butyl(ethyl)amino]ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79576826
2-[2-(1-methoxypropan-2-yloxy)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79587363
2-(2-morpholin-4-ylethyl)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79575876
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79576737

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid (CID 79587670) is 2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid is CCCNC1(C(=O)O)CCCC1CCSCCO.
What is the InChIKey of 2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid?
The InChIKey is OYIAFOHSXJVWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-2-7-14-13(12(16)17)6-3-4-11(13)5-9-18-10-8-15/h11,14-15H,2-10H2,1H3,(H,16,17).
What are the key properties of 2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid?
2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid has a molecular weight of 275.41 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79587670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).