2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid

C14H21NO2S2 — CID 106807269

IUPAC2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid
SMILESCCC(CCCSc1cccs1)(NC1CC1)C(=O)O
InChIInChI=1S/C14H21NO2S2/c1-2-14(13(16)17,15-11-6-7-11)8-4-10-19-12-5-3-9-18-12/h3,5,9,11,15H,2,4,6-8,10H2,1H3,(H,16,17)
InChIKeyTVVGSGDCAOSHSW-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.61
Rot. Bonds9

About 2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid

2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid (PubChem CID 106807269) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid
PubChem CID106807269
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid
SMILESCCC(CCCSc1cccs1)(NC1CC1)C(=O)O
InChIInChI=1S/C14H21NO2S2/c1-2-14(13(16)17,15-11-6-7-11)8-4-10-19-12-5-3-9-18-12/h3,5,9,11,15H,2,4,6-8,10H2,1H3,(H,16,17)
InChIKeyTVVGSGDCAOSHSW-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
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 2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid (CID 106807269) is 2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid is CCC(CCCSc1cccs1)(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid?
The InChIKey is TVVGSGDCAOSHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-2-14(13(16)17,15-11-6-7-11)8-4-10-19-12-5-3-9-18-12/h3,5,9,11,15H,2,4,6-8,10H2,1H3,(H,16,17).
What are the key properties of 2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid?
2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid has a molecular weight of 299.46 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid is sourced from PubChem (CID 106807269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).