nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate

C18H29NO3S — CID 91712214

IUPACnonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
SMILESCCCCCCCCCOC(=O)CN(C)C(=O)Cc1cccs1
InChIInChI=1S/C18H29NO3S/c1-3-4-5-6-7-8-9-12-22-18(21)15-19(2)17(20)14-16-11-10-13-23-16/h10-11,13H,3-9,12,14-15H2,1-2H3
InChIKeyZGICJOINQJUIGO-UHFFFAOYSA-N
MW339.50 g/mol
LogP4.04
Rot. Bonds12

About nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate

nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate (PubChem CID 91712214) has the molecular formula C18H29NO3S and a molecular weight of 339.50 g/mol. Its IUPAC name is nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate.

Molecular Properties

Compound Namenonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
PubChem CID91712214
Molecular FormulaC18H29NO3S
Molecular Weight339.50 g/mol
Exact Mass339.19
IUPAC Namenonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
SMILESCCCCCCCCCOC(=O)CN(C)C(=O)Cc1cccs1
InChIInChI=1S/C18H29NO3S/c1-3-4-5-6-7-8-9-12-22-18(21)15-19(2)17(20)14-16-11-10-13-23-16/h10-11,13H,3-9,12,14-15H2,1-2H3
InChIKeyZGICJOINQJUIGO-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The IUPAC name of nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate (CID 91712214) is nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate.
What is the SMILES notation for nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The canonical SMILES for nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate is CCCCCCCCCOC(=O)CN(C)C(=O)Cc1cccs1.
What is the InChIKey of nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The InChIKey is ZGICJOINQJUIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3S/c1-3-4-5-6-7-8-9-12-22-18(21)15-19(2)17(20)14-16-11-10-13-23-16/h10-11,13H,3-9,12,14-15H2,1-2H3.
What are the key properties of nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate has a molecular weight of 339.50 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate is sourced from PubChem (CID 91712214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).