2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide

C16H32FN3O5S — CID 170061578

IUPAC2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide
SMILESCSNCCOCCOCCNC(=O)COC(C)(C)C(F)CNC(C)=O
InChIInChI=1S/C16H32FN3O5S/c1-13(21)19-11-14(17)16(2,3)25-12-15(22)18-5-7-23-9-10-24-8-6-20-26-4/h14,20H,5-12H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyUPNJEECKHTZHRP-UHFFFAOYSA-N
MW397.51 g/mol
LogP0.27
Rot. Bonds16

About 2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide

2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide (PubChem CID 170061578) has the molecular formula C16H32FN3O5S and a molecular weight of 397.51 g/mol. Its IUPAC name is 2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide
PubChem CID170061578
Molecular FormulaC16H32FN3O5S
Molecular Weight397.51 g/mol
Exact Mass397.20
IUPAC Name2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide
SMILESCSNCCOCCOCCNC(=O)COC(C)(C)C(F)CNC(C)=O
InChIInChI=1S/C16H32FN3O5S/c1-13(21)19-11-14(17)16(2,3)25-12-15(22)18-5-7-23-9-10-24-8-6-20-26-4/h14,20H,5-12H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyUPNJEECKHTZHRP-UHFFFAOYSA-N
XLogP0.27
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-3-methyl-3-[2-oxo-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylamino]ethoxy]butyl]propanamide
CID 170005351
ethane;N-[2-fluoro-3-methyl-3-[2-[2-(methylamino)ethoxy]ethoxy]butyl]acetamide
CID 142623147
N-[2-fluoro-3-methyl-3-[2-(methylamino)ethoxy]butyl]acetamide
CID 155402014
N-[2-fluoro-3-(2-hydrazinylethoxy)-3-methylbutyl]acetamide
CID 166461529
N-[3-[2-[2-(2-aminoethoxy)ethylamino]ethoxy]-2-fluoro-3-methylbutyl]acetamide;ethane;molecular hydrogen
CID 142623156
S-methyl N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamothioate
CID 166118245
N-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl]-2-propan-2-yloxyacetamide
CID 142616578
N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]acetamide
CID 18674787
N-[2-(2-acetamidoethoxy)ethyl]-2-propan-2-yloxyacetamide
CID 142616646
N-[2-fluoro-3-methyl-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethylamino]ethoxy]ethoxy]butyl]propanamide
CID 155750887
N-[2-fluoro-3-methyl-3-[2-[2-[2-(1-sulfanylethylamino)ethoxy]ethoxy]ethoxy]butyl]-2-methylpropanamide
CID 167191784
2-[2-[2-[2-[3-fluoro-2-methyl-4-(methylsulfanylcarbonylamino)butan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl-methylazanide;yttrium
CID 156794537

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide (CID 170061578) is 2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide is CSNCCOCCOCCNC(=O)COC(C)(C)C(F)CNC(C)=O.
What is the InChIKey of 2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is UPNJEECKHTZHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32FN3O5S/c1-13(21)19-11-14(17)16(2,3)25-12-15(22)18-5-7-23-9-10-24-8-6-20-26-4/h14,20H,5-12H2,1-4H3,(H,18,22)(H,19,21).
What are the key properties of 2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide?
2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 397.51 g/mol, XLogP of 0.27, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-3-fluoro-2-methylbutan-2-yl)oxy-N-[2-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 170061578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).