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

C15H17F4NO2S — CID 70945398

IUPAC3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESO=C(O)C(CSCC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C15H17F4NO2S/c16-11-5-3-10(4-6-11)13(15(17,18)19)20-12(14(21)22)8-23-7-9-1-2-9/h3-6,9,12-13,20H,1-2,7-8H2,(H,21,22)/t12?,13-/m0/s1
InChIKeyGWCDFURYRGMNLA-ABLWVSNPSA-N
MW351.37 g/mol
LogP3.62
Rot. Bonds8

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

3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (PubChem CID 70945398) has the molecular formula C15H17F4NO2S and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
PubChem CID70945398
Molecular FormulaC15H17F4NO2S
Molecular Weight351.37 g/mol
Exact Mass351.09
IUPAC Name3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESO=C(O)C(CSCC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C15H17F4NO2S/c16-11-5-3-10(4-6-11)13(15(17,18)19)20-12(14(21)22)8-23-7-9-1-2-9/h3-6,9,12-13,20H,1-2,7-8H2,(H,21,22)/t12?,13-/m0/s1
InChIKeyGWCDFURYRGMNLA-ABLWVSNPSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (CID 70945398) is 3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is O=C(O)C(CSCC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The InChIKey is GWCDFURYRGMNLA-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H17F4NO2S/c16-11-5-3-10(4-6-11)13(15(17,18)19)20-12(14(21)22)8-23-7-9-1-2-9/h3-6,9,12-13,20H,1-2,7-8H2,(H,21,22)/t12?,13-/m0/s1.
What are the key properties of 3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid has a molecular weight of 351.37 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 70945398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).