2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid

C23H20F3NO4S — CID 11662655

IUPAC2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H20F3NO4S/c1-22(2,21(29)30)27-20(28)18-12-9-15-5-3-4-6-17(15)19(18)31-13-14-7-10-16(11-8-14)32-23(24,25)26/h3-12H,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeySBPOBUZMJAVNHJ-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.62
Rot. Bonds7

About 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid

2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 11662655) has the molecular formula C23H20F3NO4S and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
PubChem CID11662655
Molecular FormulaC23H20F3NO4S
Molecular Weight463.48 g/mol
Exact Mass463.11
IUPAC Name2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H20F3NO4S/c1-22(2,21(29)30)27-20(28)18-12-9-15-5-3-4-6-17(15)19(18)31-13-14-7-10-16(11-8-14)32-23(24,25)26/h3-12H,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeySBPOBUZMJAVNHJ-UHFFFAOYSA-N
XLogP5.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid (CID 11662655) is 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid is CC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is SBPOBUZMJAVNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4S/c1-22(2,21(29)30)27-20(28)18-12-9-15-5-3-4-6-17(15)19(18)31-13-14-7-10-16(11-8-14)32-23(24,25)26/h3-12H,13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 463.48 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11662655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).