2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid

C27H30F3N3O4S — CID 67549081

IUPAC2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(C(=O)O[C@@H](Cc2cn(Cc3ccc(C(C)(C)C)cc3)nn2)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H30F3N3O4S/c1-25(2,3)19-10-6-17(7-11-19)15-33-16-20(31-32-33)14-22(27(28,29)30)37-23(34)18-8-12-21(13-9-18)38-26(4,5)24(35)36/h6-13,16,22H,14-15H2,1-5H3,(H,35,36)/t22-/m0/s1
InChIKeyPLXLSOLZWDVACM-QFIPXVFZSA-N
MW549.62 g/mol
LogP5.91
Rot. Bonds9

About 2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid

2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 67549081) has the molecular formula C27H30F3N3O4S and a molecular weight of 549.62 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid
PubChem CID67549081
Molecular FormulaC27H30F3N3O4S
Molecular Weight549.62 g/mol
Exact Mass549.19
IUPAC Name2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(C(=O)O[C@@H](Cc2cn(Cc3ccc(C(C)(C)C)cc3)nn2)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H30F3N3O4S/c1-25(2,3)19-10-6-17(7-11-19)15-33-16-20(31-32-33)14-22(27(28,29)30)37-23(34)18-8-12-21(13-9-18)38-26(4,5)24(35)36/h6-13,16,22H,14-15H2,1-5H3,(H,35,36)/t22-/m0/s1
InChIKeyPLXLSOLZWDVACM-QFIPXVFZSA-N
XLogP5.91
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid (CID 67549081) is 2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccc(C(=O)O[C@@H](Cc2cn(Cc3ccc(C(C)(C)C)cc3)nn2)C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is PLXLSOLZWDVACM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30F3N3O4S/c1-25(2,3)19-10-6-17(7-11-19)15-33-16-20(31-32-33)14-22(27(28,29)30)37-23(34)18-8-12-21(13-9-18)38-26(4,5)24(35)36/h6-13,16,22H,14-15H2,1-5H3,(H,35,36)/t22-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 549.62 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 67549081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).