3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid

C16H25NO4S — CID 82309886

IUPAC3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid
SMILESCCCCN(CCC(=O)O)c1sc(CC)cc1C(=O)OCC
InChIInChI=1S/C16H25NO4S/c1-4-7-9-17(10-8-14(18)19)15-13(16(20)21-6-3)11-12(5-2)22-15/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyRDYBBLSWXMORTD-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.57
Rot. Bonds10

About 3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid

3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid (PubChem CID 82309886) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid
PubChem CID82309886
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid
SMILESCCCCN(CCC(=O)O)c1sc(CC)cc1C(=O)OCC
InChIInChI=1S/C16H25NO4S/c1-4-7-9-17(10-8-14(18)19)15-13(16(20)21-6-3)11-12(5-2)22-15/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyRDYBBLSWXMORTD-UHFFFAOYSA-N
XLogP3.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid?
The IUPAC name of 3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid (CID 82309886) is 3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid is CCCCN(CCC(=O)O)c1sc(CC)cc1C(=O)OCC.
What is the InChIKey of 3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid?
The InChIKey is RDYBBLSWXMORTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-4-7-9-17(10-8-14(18)19)15-13(16(20)21-6-3)11-12(5-2)22-15/h11H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid?
3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid has a molecular weight of 327.45 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid is sourced from PubChem (CID 82309886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).