(2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid

C11H12F3NO3S — CID 15453672

IUPAC(2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H12F3NO3S/c12-11(13,14)18-8-3-1-7(2-4-8)5-19-6-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1
InChIKeyHXXLJTASOBFOAS-VIFPVBQESA-N
MW295.28 g/mol
LogP2.23
Rot. Bonds6

About (2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid

(2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid (PubChem CID 15453672) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is (2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid
PubChem CID15453672
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name(2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H12F3NO3S/c12-11(13,14)18-8-3-1-7(2-4-8)5-19-6-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1
InChIKeyHXXLJTASOBFOAS-VIFPVBQESA-N
XLogP2.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid (CID 15453672) is (2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid is N[C@@H](CSCc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is HXXLJTASOBFOAS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12F3NO3S/c12-11(13,14)18-8-3-1-7(2-4-8)5-19-6-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 295.28 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 15453672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).