3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid

C22H23NO3S — CID 120688333

IUPAC3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid
SMILESCSc1ccc(C(CC(=O)O)NC(=O)C2CC23CCc2ccccc23)cc1
InChIInChI=1S/C22H23NO3S/c1-27-16-8-6-15(7-9-16)19(12-20(24)25)23-21(26)18-13-22(18)11-10-14-4-2-3-5-17(14)22/h2-9,18-19H,10-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyJLYBZOBALFJOFR-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.94
Rot. Bonds6

About 3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid

3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid (PubChem CID 120688333) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid
PubChem CID120688333
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid
SMILESCSc1ccc(C(CC(=O)O)NC(=O)C2CC23CCc2ccccc23)cc1
InChIInChI=1S/C22H23NO3S/c1-27-16-8-6-15(7-9-16)19(12-20(24)25)23-21(26)18-13-22(18)11-10-14-4-2-3-5-17(14)22/h2-9,18-19H,10-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyJLYBZOBALFJOFR-UHFFFAOYSA-N
XLogP3.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid?
The IUPAC name of 3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid (CID 120688333) is 3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid is CSc1ccc(C(CC(=O)O)NC(=O)C2CC23CCc2ccccc23)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid?
The InChIKey is JLYBZOBALFJOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-27-16-8-6-15(7-9-16)19(12-20(24)25)23-21(26)18-13-22(18)11-10-14-4-2-3-5-17(14)22/h2-9,18-19H,10-13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid?
3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid has a molecular weight of 381.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid is sourced from PubChem (CID 120688333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).