2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid

C16H29NO2S — CID 79582767

IUPAC2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC1CCSCC1CCCC1
InChIInChI=1S/C16H29NO2S/c1-2-17-16(15(18)19)10-5-8-14(16)9-11-20-12-13-6-3-4-7-13/h13-14,17H,2-12H2,1H3,(H,18,19)
InChIKeyZHLLKDGRUFOJMS-UHFFFAOYSA-N
MW299.48 g/mol
LogP3.53
Rot. Bonds8

About 2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid

2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid (PubChem CID 79582767) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is 2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
PubChem CID79582767
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Name2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC1CCSCC1CCCC1
InChIInChI=1S/C16H29NO2S/c1-2-17-16(15(18)19)10-5-8-14(16)9-11-20-12-13-6-3-4-7-13/h13-14,17H,2-12H2,1H3,(H,18,19)
InChIKeyZHLLKDGRUFOJMS-UHFFFAOYSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(ethylamino)-2-[2-(2-methoxyethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79586535
2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79587670
2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carboxamide
CID 79556952
2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79587982
1-(ethylamino)-2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylic acid
CID 79588545
1-(ethylamino)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentane-1-carboxylic acid
CID 79581903
methyl 1-(ethylamino)-2-[2-(2-methoxyethylsulfanyl)ethyl]cyclopentane-1-carboxylate
CID 79586684
1-(ethylamino)-2-[2-(2-methylcyclohexyl)oxyethyl]cyclopentane-1-carboxylic acid
CID 79586609
2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79588315
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79582454
1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79588230
2-[2-[2-ethoxyethyl(methyl)amino]ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 81062489

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid (CID 79582767) is 2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid is CCNC1(C(=O)O)CCCC1CCSCC1CCCC1.
What is the InChIKey of 2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
The InChIKey is ZHLLKDGRUFOJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-2-17-16(15(18)19)10-5-8-14(16)9-11-20-12-13-6-3-4-7-13/h13-14,17H,2-12H2,1H3,(H,18,19).
What are the key properties of 2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid has a molecular weight of 299.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79582767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).