3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid

C10H18FNO4S2 — CID 166331088

IUPAC3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)COCCCF
InChIInChI=1S/C10H18FNO4S2/c11-3-1-5-16-8-9(13)12-4-7-18-17-6-2-10(14)15/h1-8H2,(H,12,13)(H,14,15)
InChIKeyVQWOIDGAJSYZKV-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.33
Rot. Bonds12

About 3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166331088) has the molecular formula C10H18FNO4S2 and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166331088
Molecular FormulaC10H18FNO4S2
Molecular Weight299.39 g/mol
Exact Mass299.07
IUPAC Name3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)COCCCF
InChIInChI=1S/C10H18FNO4S2/c11-3-1-5-16-8-9(13)12-4-7-18-17-6-2-10(14)15/h1-8H2,(H,12,13)(H,14,15)
InChIKeyVQWOIDGAJSYZKV-UHFFFAOYSA-N
XLogP1.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(2-aminoethoxy)acetyl]amino]pentanoic acid
CID 79479657
5-[[2-(2-hydroxyethoxy)acetyl]amino]pentanoic acid
CID 141090456
ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid
CID 144548033
2-[2-(2-methoxyethoxy)ethoxy]-N-[6-[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexyldisulfanyl]hexyl]acetamide
CID 15499688
N-[2-(2-aminoethyldisulfanyl)ethyl]-2-aminooxyacetamide
CID 87922080
2-(12-fluorododecoxy)acetic acid
CID 21195352
3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422793
5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130440881
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide
CID 56675271
3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid
CID 166422763
2-[2-[6-[[2-(carboxymethoxy)acetyl]amino]hexylamino]-2-oxoethoxy]acetic acid
CID 88852782
20-[2-[2-(methylamino)-2-oxoethoxy]ethylamino]-20-oxoicosanoic acid
CID 154937129

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid (CID 166331088) is 3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid is O=C(O)CCSSCCNC(=O)COCCCF.
What is the InChIKey of 3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is VQWOIDGAJSYZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO4S2/c11-3-1-5-16-8-9(13)12-4-7-18-17-6-2-10(14)15/h1-8H2,(H,12,13)(H,14,15).
What are the key properties of 3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 299.39 g/mol, XLogP of 1.33, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166331088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).