2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid

C23H25N3O4S — CID 46701405

IUPAC2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
SMILESCC(C)c1ccc(-n2nncc2COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-15(2)16-5-9-18(10-6-16)26-19(13-24-25-26)14-30-21(27)17-7-11-20(12-8-17)31-23(3,4)22(28)29/h5-13,15H,14H2,1-4H3,(H,28,29)
InChIKeyRUOOKGVLJUSFNP-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.70
Rot. Bonds8

About 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid (PubChem CID 46701405) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
PubChem CID46701405
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
SMILESCC(C)c1ccc(-n2nncc2COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-15(2)16-5-9-18(10-6-16)26-19(13-24-25-26)14-30-21(27)17-7-11-20(12-8-17)31-23(3,4)22(28)29/h5-13,15H,14H2,1-4H3,(H,28,29)
InChIKeyRUOOKGVLJUSFNP-UHFFFAOYSA-N
XLogP4.70
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid (CID 46701405) is 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid is CC(C)c1ccc(-n2nncc2COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid?
The InChIKey is RUOOKGVLJUSFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15(2)16-5-9-18(10-6-16)26-19(13-24-25-26)14-30-21(27)17-7-11-20(12-8-17)31-23(3,4)22(28)29/h5-13,15H,14H2,1-4H3,(H,28,29).
What are the key properties of 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid has a molecular weight of 439.54 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 46701405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).