(2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid

C11H12F3NO2S — CID 70157777

IUPAC(2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
SMILESC[C@H](SCc1cc(C(F)(F)F)ccc1N)C(=O)O
InChIInChI=1S/C11H12F3NO2S/c1-6(10(16)17)18-5-7-4-8(11(12,13)14)2-3-9(7)15/h2-4,6H,5,15H2,1H3,(H,16,17)/t6-/m0/s1
InChIKeyBMJCJAGHQOEWMO-LURJTMIESA-N
MW279.28 g/mol
LogP2.99
Rot. Bonds4

About (2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid

(2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid (PubChem CID 70157777) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
PubChem CID70157777
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name(2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
SMILESC[C@H](SCc1cc(C(F)(F)F)ccc1N)C(=O)O
InChIInChI=1S/C11H12F3NO2S/c1-6(10(16)17)18-5-7-4-8(11(12,13)14)2-3-9(7)15/h2-4,6H,5,15H2,1H3,(H,16,17)/t6-/m0/s1
InChIKeyBMJCJAGHQOEWMO-LURJTMIESA-N
XLogP2.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid (CID 70157777) is (2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid is C[C@H](SCc1cc(C(F)(F)F)ccc1N)C(=O)O.
What is the InChIKey of (2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is BMJCJAGHQOEWMO-LURJTMIESA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-6(10(16)17)18-5-7-4-8(11(12,13)14)2-3-9(7)15/h2-4,6H,5,15H2,1H3,(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
(2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 70157777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).