2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid

C12H23NO3S — CID 106807606

IUPAC2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid
SMILESCCNC(CC)(CCCSC1COC1)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-12(11(14)15,13-4-2)6-5-7-17-10-8-16-9-10/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyFYDIBFJGMDMJGL-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.74
Rot. Bonds9

About 2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid

2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid (PubChem CID 106807606) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid
PubChem CID106807606
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid
SMILESCCNC(CC)(CCCSC1COC1)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-12(11(14)15,13-4-2)6-5-7-17-10-8-16-9-10/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyFYDIBFJGMDMJGL-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(ethylamino)-5-(oxetan-3-yloxy)pentanoic acid
CID 106807173
2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid
CID 106807288
2-ethyl-2-(ethylamino)-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid
CID 107755851
2-ethyl-2-(ethylamino)-5-(2-methylbutylsulfanyl)pentanoic acid
CID 107756102
2-ethyl-2-(ethylamino)-5-[methyl(oxan-4-ylmethyl)amino]pentanoic acid
CID 106806277
5-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid
CID 106805693
2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid
CID 106807267
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807405
2-(cyclopropylamino)-2-methyl-5-(oxetan-3-ylsulfanyl)pentanamide
CID 79326236
2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid
CID 106807263
2-methyl-4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoic acid
CID 79326686
5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807590

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid?
The IUPAC name of 2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid (CID 106807606) is 2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid?
The canonical SMILES for 2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid is CCNC(CC)(CCCSC1COC1)C(=O)O.
What is the InChIKey of 2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid?
The InChIKey is FYDIBFJGMDMJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-12(11(14)15,13-4-2)6-5-7-17-10-8-16-9-10/h10,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid?
2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid has a molecular weight of 261.39 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(ethylamino)-5-(oxetan-3-ylsulfanyl)pentanoic acid is sourced from PubChem (CID 106807606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).