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

C24H22F3NO4S — CID 11583770

IUPAC2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H22F3NO4S/c1-3-23(2,22(30)31)28-21(29)19-13-10-16-6-4-5-7-18(16)20(19)32-14-15-8-11-17(12-9-15)33-24(25,26)27/h4-13H,3,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyIPDNJZSCUFDTST-UHFFFAOYSA-N
MW477.50 g/mol
LogP6.01
Rot. Bonds8

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

2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (PubChem CID 11583770) has the molecular formula C24H22F3NO4S and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
PubChem CID11583770
Molecular FormulaC24H22F3NO4S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Name2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H22F3NO4S/c1-3-23(2,22(30)31)28-21(29)19-13-10-16-6-4-5-7-18(16)20(19)32-14-15-8-11-17(12-9-15)33-24(25,26)27/h4-13H,3,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyIPDNJZSCUFDTST-UHFFFAOYSA-N
XLogP6.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 56.01
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]butanoic acid?
The IUPAC name of 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (CID 11583770) is 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid is CCC(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]butanoic acid?
The InChIKey is IPDNJZSCUFDTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4S/c1-3-23(2,22(30)31)28-21(29)19-13-10-16-6-4-5-7-18(16)20(19)32-14-15-8-11-17(12-9-15)33-24(25,26)27/h4-13H,3,14H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
2-methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid has a molecular weight of 477.50 g/mol, XLogP of 6.01, 8 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]butanoic acid is sourced from PubChem (CID 11583770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).