2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid

C12H25NO2S — CID 106807288

IUPAC2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid
SMILESCCCSCCCC(CC)(NCC)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-4-9-16-10-7-8-12(5-2,11(14)15)13-6-3/h13H,4-10H2,1-3H3,(H,14,15)
InChIKeySTTVPNRGJKMHRI-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.75
Rot. Bonds10

About 2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid

2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid (PubChem CID 106807288) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid
PubChem CID106807288
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid
SMILESCCCSCCCC(CC)(NCC)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-4-9-16-10-7-8-12(5-2,11(14)15)13-6-3/h13H,4-10H2,1-3H3,(H,14,15)
InChIKeySTTVPNRGJKMHRI-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.75
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

2-ethyl-2-(ethylamino)-5-(2-methylbutylsulfanyl)pentanoic acid
CID 107756102
2-ethyl-2-(ethylamino)-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid
CID 107755851
2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid
CID 106807606
2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid
CID 106807267
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807405
5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807590
5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807484
2-ethyl-2-(ethylamino)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 106806903
2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
CID 106807470
2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid
CID 106807263
2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807566
2-ethyl-2-(ethylamino)-5-(oxetan-3-yloxy)pentanoic acid
CID 106807173

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid?
The IUPAC name of 2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid (CID 106807288) is 2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid.
What is the SMILES notation for 2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid?
The canonical SMILES for 2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid is CCCSCCCC(CC)(NCC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid?
The InChIKey is STTVPNRGJKMHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-9-16-10-7-8-12(5-2,11(14)15)13-6-3/h13H,4-10H2,1-3H3,(H,14,15).
What are the key properties of 2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid?
2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid has a molecular weight of 247.40 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid is sourced from PubChem (CID 106807288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).