3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid

C14H19F6NO3S2 — CID 166424912

IUPAC3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)C1CCC(C(F)(F)F)CC1C(F)(F)F
InChIInChI=1S/C14H19F6NO3S2/c15-13(16,17)8-1-2-9(10(7-8)14(18,19)20)12(24)21-4-6-26-25-5-3-11(22)23/h8-10H,1-7H2,(H,21,24)(H,22,23)
InChIKeyLZEIBTHTTSHJKB-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.12
Rot. Bonds8

About 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166424912) has the molecular formula C14H19F6NO3S2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166424912
Molecular FormulaC14H19F6NO3S2
Molecular Weight427.43 g/mol
Exact Mass427.07
IUPAC Name3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)C1CCC(C(F)(F)F)CC1C(F)(F)F
InChIInChI=1S/C14H19F6NO3S2/c15-13(16,17)8-1-2-9(10(7-8)14(18,19)20)12(24)21-4-6-26-25-5-3-11(22)23/h8-10H,1-7H2,(H,21,24)(H,22,23)
InChIKeyLZEIBTHTTSHJKB-UHFFFAOYSA-N
XLogP4.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid (CID 166424912) is 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid is O=C(O)CCSSCCNC(=O)C1CCC(C(F)(F)F)CC1C(F)(F)F.
What is the InChIKey of 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is LZEIBTHTTSHJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6NO3S2/c15-13(16,17)8-1-2-9(10(7-8)14(18,19)20)12(24)21-4-6-26-25-5-3-11(22)23/h8-10H,1-7H2,(H,21,24)(H,22,23).
What are the key properties of 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 427.43 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166424912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).