3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C17H26F3NO5S2 — CID 166422489

IUPAC3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)C1CCC2(CCC2)CC1
InChIInChI=1S/C15H25NO3S2.C2HF3O2/c17-13(18)4-10-20-21-11-9-16-14(19)12-2-7-15(8-3-12)5-1-6-15;3-2(4,5)1(6)7/h12H,1-11H2,(H,16,19)(H,17,18);(H,6,7)
InChIKeyFEVMHNPESGYEAM-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.95
Rot. Bonds8

About 3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166422489) has the molecular formula C17H26F3NO5S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166422489
Molecular FormulaC17H26F3NO5S2
Molecular Weight445.53 g/mol
Exact Mass445.12
IUPAC Name3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)C1CCC2(CCC2)CC1
InChIInChI=1S/C15H25NO3S2.C2HF3O2/c17-13(18)4-10-20-21-11-9-16-14(19)12-2-7-15(8-3-12)5-1-6-15;3-2(4,5)1(6)7/h12H,1-11H2,(H,16,19)(H,17,18);(H,6,7)
InChIKeyFEVMHNPESGYEAM-UHFFFAOYSA-N
XLogP3.95
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.95
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166422489) is 3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)C1CCC2(CCC2)CC1.
What is the InChIKey of 3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FEVMHNPESGYEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S2.C2HF3O2/c17-13(18)4-10-20-21-11-9-16-14(19)12-2-7-15(8-3-12)5-1-6-15;3-2(4,5)1(6)7/h12H,1-11H2,(H,16,19)(H,17,18);(H,6,7).
What are the key properties of 3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 445.53 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166422489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).