4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid

C13H21NO2S — CID 80526028

IUPAC4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)NCC(C)(C)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-10(6-7-12(15)16)14-9-13(2,3)11-5-4-8-17-11/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,15,16)
InChIKeyCWGLLKUPZQHRJU-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.87
Rot. Bonds7

About 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid

4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid (PubChem CID 80526028) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid
PubChem CID80526028
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)NCC(C)(C)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-10(6-7-12(15)16)14-9-13(2,3)11-5-4-8-17-11/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,15,16)
InChIKeyCWGLLKUPZQHRJU-UHFFFAOYSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid?
The IUPAC name of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid (CID 80526028) is 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid.
What is the SMILES notation for 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid?
The canonical SMILES for 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid is CC(CCC(=O)O)NCC(C)(C)c1cccs1.
What is the InChIKey of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid?
The InChIKey is CWGLLKUPZQHRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10(6-7-12(15)16)14-9-13(2,3)11-5-4-8-17-11/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid?
4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid has a molecular weight of 255.38 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanoic acid is sourced from PubChem (CID 80526028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).