3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid

C15H17F4NO2S — CID 67549264

IUPAC3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESCSC(C1CC1)C(N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H17F4NO2S/c1-23-12(8-2-3-8)11(14(21)22)20-13(15(17,18)19)9-4-6-10(16)7-5-9/h4-8,11-13,20H,2-3H2,1H3,(H,21,22)/t11?,12?,13-/m0/s1
InChIKeyMZLULYDARKAUML-BPCQOVAHSA-N
MW351.37 g/mol
LogP3.61
Rot. Bonds7

About 3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid

3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (PubChem CID 67549264) has the molecular formula C15H17F4NO2S and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
PubChem CID67549264
Molecular FormulaC15H17F4NO2S
Molecular Weight351.37 g/mol
Exact Mass351.09
IUPAC Name3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESCSC(C1CC1)C(N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H17F4NO2S/c1-23-12(8-2-3-8)11(14(21)22)20-13(15(17,18)19)9-4-6-10(16)7-5-9/h4-8,11-13,20H,2-3H2,1H3,(H,21,22)/t11?,12?,13-/m0/s1
InChIKeyMZLULYDARKAUML-BPCQOVAHSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (CID 67549264) is 3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is CSC(C1CC1)C(N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The InChIKey is MZLULYDARKAUML-BPCQOVAHSA-N. The full InChI is InChI=1S/C15H17F4NO2S/c1-23-12(8-2-3-8)11(14(21)22)20-13(15(17,18)19)9-4-6-10(16)7-5-9/h4-8,11-13,20H,2-3H2,1H3,(H,21,22)/t11?,12?,13-/m0/s1.
What are the key properties of 3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid has a molecular weight of 351.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 67549264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).