nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate

C18H29NO3S — CID 6421775

IUPACnonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate
SMILESCCCCCCCCCOC(=O)C(C)NC(=O)Cc1cccs1
InChIInChI=1S/C18H29NO3S/c1-3-4-5-6-7-8-9-12-22-18(21)15(2)19-17(20)14-16-11-10-13-23-16/h10-11,13,15H,3-9,12,14H2,1-2H3,(H,19,20)
InChIKeyJXLLIQORMKKAQQ-UHFFFAOYSA-N
MW339.50 g/mol
LogP4.09
Rot. Bonds12

About nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate

nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate (PubChem CID 6421775) has the molecular formula C18H29NO3S and a molecular weight of 339.50 g/mol. Its IUPAC name is nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate.

Molecular Properties

Compound Namenonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate
PubChem CID6421775
Molecular FormulaC18H29NO3S
Molecular Weight339.50 g/mol
Exact Mass339.19
IUPAC Namenonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate
SMILESCCCCCCCCCOC(=O)C(C)NC(=O)Cc1cccs1
InChIInChI=1S/C18H29NO3S/c1-3-4-5-6-7-8-9-12-22-18(21)15(2)19-17(20)14-16-11-10-13-23-16/h10-11,13,15H,3-9,12,14H2,1-2H3,(H,19,20)
InChIKeyJXLLIQORMKKAQQ-UHFFFAOYSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
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-[(2-thiophen-2-ylacetyl)amino]propanoate?
The IUPAC name of nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate (CID 6421775) is nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate.
What is the SMILES notation for nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate?
The canonical SMILES for nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate is CCCCCCCCCOC(=O)C(C)NC(=O)Cc1cccs1.
What is the InChIKey of nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate?
The InChIKey is JXLLIQORMKKAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3S/c1-3-4-5-6-7-8-9-12-22-18(21)15(2)19-17(20)14-16-11-10-13-23-16/h10-11,13,15H,3-9,12,14H2,1-2H3,(H,19,20).
What are the key properties of nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate?
nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate has a molecular weight of 339.50 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate is sourced from PubChem (CID 6421775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).