3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid

C13H20F3NO3S — CID 19938430

IUPAC3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
SMILESO=C(O)C(CC1CCCCC1)NC(=O)C(CS)C(F)(F)F
InChIInChI=1S/C13H20F3NO3S/c14-13(15,16)9(7-21)11(18)17-10(12(19)20)6-8-4-2-1-3-5-8/h8-10,21H,1-7H2,(H,17,18)(H,19,20)
InChIKeyZOCQQZSIIJUABW-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.63
Rot. Bonds6

About 3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid

3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid (PubChem CID 19938430) has the molecular formula C13H20F3NO3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
PubChem CID19938430
Molecular FormulaC13H20F3NO3S
Molecular Weight327.37 g/mol
Exact Mass327.11
IUPAC Name3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
SMILESO=C(O)C(CC1CCCCC1)NC(=O)C(CS)C(F)(F)F
InChIInChI=1S/C13H20F3NO3S/c14-13(15,16)9(7-21)11(18)17-10(12(19)20)6-8-4-2-1-3-5-8/h8-10,21H,1-7H2,(H,17,18)(H,19,20)
InChIKeyZOCQQZSIIJUABW-UHFFFAOYSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 18446346
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CID 81930051

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid (CID 19938430) is 3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid is O=C(O)C(CC1CCCCC1)NC(=O)C(CS)C(F)(F)F.
What is the InChIKey of 3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The InChIKey is ZOCQQZSIIJUABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3S/c14-13(15,16)9(7-21)11(18)17-10(12(19)20)6-8-4-2-1-3-5-8/h8-10,21H,1-7H2,(H,17,18)(H,19,20).
What are the key properties of 3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid has a molecular weight of 327.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 19938430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).